cut11+: A Gene Required for Cell Cycle-dependent Spindle Pole Body Anchoring in the Nuclear Envelope and Bipolar Spindle Formation in Schizosaccharomyces pombe

The “cut” mutants of Schizosaccharomyces pombe are defective in spindle formation and/or chromosome segregation, but they proceed through the cell cycle, resulting in lethality. Analysis of temperature-sensitive alleles of cut11+ suggests that this gene is required for the formation of a functional bipolar spindle. Defective spindle structure was revealed with fluorescent probes for tubulin and DNA. Three-dimensional reconstruction of mutant spindles by serial sectioning and electron microscopy showed that the spindle pole bodies (SPBs) either failed to complete normal duplication or were free floating in the nucleoplasm. Localization of Cut11p tagged with the green fluorescent protein showed punctate nuclear envelope staining throughout the cell cycle and SPBs staining from early prophase to mid anaphase. This SPB localization correlates with the time in the cell cycle when SPBs are inserted into the nuclear envelope. Immunoelectron microscopy confirmed the localization of Cut11p to mitotic SPBs and nuclear pore complexes. Cloning and sequencing showed that cut11+ encodes a novel protein with seven putative membrane-spanning domains and homology to the Saccharomyces cerevisiae gene NDC1. These data suggest that Cut11p associates with nuclear pore complexes and mitotic SPBs as an anchor in the nuclear envelope; this role is essential for mitosis.

A highly digestible sorghum mutant cultivar exhibits a unique folded structure of endosperm protein bodies

The endosperm of a sorghum mutant cultivar, with high in vitro uncooked and cooked protein digestibilities, was examined by transmission electron microscopy and α-, β-, and γ-kafirins (storage proteins) were localized within its protein bodies. Transmission electron microscopy micrographs revealed that these protein bodies had a unique microstructure related to high protein digestibility. They were irregular in shape and had numerous invaginations, often reaching to the central area of the protein body. Protein bodies from normal cultivars, such as P721N studied here, with much lower uncooked and cooked digestibilities are spherical and contain no invaginations. Immunocytochemistry results showed that the relative location of α- and β-kafirins within the protein bodies of the highly digestible genotype were similar to the normal cultivar, P721N. γ-Kafirin, however, was concentrated in dark-staining regions at the base of the folds instead of at the protein body periphery, as is typical of normal cultivars. The resulting easy accessibility of digestive enzymes to α-kafirin, the major storage protein, in addition to the increased surface area of the protein bodies of the highly digestible cultivar appear to account for its high in vitro protein digestibility.

Spc29p is a component of the Spc110p subcomplex and is essential for spindle pole body duplication

In yeast, microtubules are organized by the spindle pole body (SPB). The SPB is a disk-like multilayered structure that is embedded in the nuclear envelope via its central plaque, whereas the outer and inner plaques are exposed to the cytoplasm and nucleoplasm, respectively. How the SPB assembles is poorly understood. We show that the inner/central plaque is composed of a stable SPB subcomplex, containing the γ-tubulin complex-binding protein Spc110p, calmodulin, Spc42p, and Spc29p. Spc29p acts as a linker between the central plaque component Spc42p and the inner plaque protein Spc110p. Evidence is provided that the calmodulin-binding site of Spc110p influences the binding of Spc29p to Spc110p. Spc42p also was identified as a component of a cytoplasmic SPB subcomplex containing Spc94p/Nud1p, Cnm67p, and Spc42p. Spc29p and Spc42p may be part of a critical interface of nucleoplasmic and cytoplasmic assembled SPB subcomplexes that form during SPB duplication. In agreement with this, overexpressed Spc29p was found to be a nuclear protein, whereas Spc42p is cytoplasmic. In addition, an essential function of SPC29 during SPB assembly is indicated by the SPB duplication defect of conditional lethal spc29(ts) cells and by the genetic interaction of SPC29 with CDC31 and KAR1, two genes that are involved in SPB duplication.

NMR structure of the bovine prion protein

The NMR structures of the recombinant 217-residue polypeptide chain of the mature bovine prion protein, bPrP(23–230), and a C-terminal fragment, bPrP(121–230), include a globular domain extending from residue 125 to residue 227, a short flexible chain end of residues 228–230, and an N-terminal flexibly disordered “tail” comprising 108 residues for the intact protein and 4 residues for bPrP(121–230), respectively. The globular domain contains three α-helices comprising the residues 144–154, 173–194, and 200–226, and a short antiparallel β-sheet comprising the residues 128–131 and 161–164. The best-defined parts of the globular domain are the central portions of the helices 2 and 3, which are linked by the only disulfide bond in bPrP. Significantly increased disorder and mobility is observed for helix 1, the loop 166–172 leading from the β-strand 2 to helix 2, the end of helix 2 and the following loop, and the last turn of helix 3. Although there are characteristic local differences relative to the conformations of the murine and Syrian hamster prion proteins, the bPrP structure is essentially identical to that of the human prion protein. On the other hand, there are differences between bovine and human PrP in the surface distribution of electrostatic charges, which then appears to be the principal structural feature of the “healthy” PrP form that might affect the stringency of the species barrier for transmission of prion diseases between humans and cattle.

Multiple maternal origins and weak phylogeographic structure in domestic goats

Domestic animals have played a key role in human history. Despite their importance, however, the origins of most domestic species remain poorly understood. We assessed the phylogenetic history and population structure of domestic goats by sequencing a hypervariable segment (481 bp) of the mtDNA control region from 406 goats representing 88 breeds distributed across the Old World. Phylogeographic analysis revealed three highly divergent goat lineages (estimated divergence >200,000 years ago), with one lineage occurring only in eastern and southern Asia. A remarkably similar pattern exists in cattle, sheep, and pigs. These results, combined with recent archaeological findings, suggest that goats and other farm animals have multiple maternal origins with a possible center of origin in Asia, as well as in the Fertile Crescent. The pattern of goat mtDNA diversity suggests that all three lineages have undergone population expansions, but that the expansion was relatively recent for two of the lineages (including the Asian lineage). Goat populations are surprisingly less genetically structured than cattle populations. In goats only ≈10% of the mtDNA variation is partitioned among continents. In cattle the amount is ≥50%. This weak structuring suggests extensive intercontinental transportation of goats and has intriguing implications about the importance of goats in historical human migrations and commerce.

SPO21 Is Required for Meiosis-specific Modification of the Spindle Pole Body in Yeast

During meiosis II in the yeast Saccharomyces cerevisiae, the cytoplasmic face of the spindle pole body changes from a site of microtubule initiation to a site of de novo membrane formation. These membranes are required to package the haploid meiotic products into spores. This functional change in the spindle pole body involves the expansion and modification of its cytoplasmic face, termed the outer plaque. We report here that SPO21 is required for this modification. The Spo21 protein localizes to the spindle pole in meiotic cells. In the absence of SPO21 the structure of the outer plaque is abnormal, and prospore membranes do not form. Further, decreased dosage of SPO21 leaves only two of the four spindle pole bodies competent to generate membranes. Mutation of CNM67, encoding a known component of the mitotic outer plaque, also results in a meiotic outer plaque defect but does not block membrane formation, suggesting that Spo21p may play a direct role in initiating membrane formation.

Solution structure of the 2-amino-1- methyl-6-phenylimidazo[4,5-b]pyridine C8-deoxyguanosine adduct in duplex DNA

The carcinogenic heterocyclic amine (HA) 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) is formed during the cooking of various meats. To enable structure/activity studies aimed at understanding how DNA damaged by a member of the HA class of compounds can ultimately lead to cancer, we have determined the first solution structure of an 11-mer duplex containing the C8-dG adduct formed by reaction with N-acetoxy-PhIP. A slow conformational exchange is observed in which the PhIP ligand either intercalates into the DNA helix by denaturing and displacing the modified base pair (main form) or is located outside the helix in a minimally perturbed B-DNA duplex (minor form). In the main base-displaced intercalation structure, the minor groove is widened, and the major groove is compressed at the lesion site because of the location of the bulky PhIP-N-methyl and phenyl ring in the minor groove; this distortion causes significant bending of the helix. The PhIP phenyl ring interacts with the phosphodiester-sugar ring backbone of the complementary strand and its fast rotation with respect to the intercalated imidazopyridine ring causes substantial distortions at this site, such as unwinding and bulging-out of the strand. The glycosidic torsion angle of the [PhIP]dG residue is syn, and the displaced guanine base is directed toward the 3′ end of the modified strand. This study contributes, to our knowledge, the first structural information on the biologically relevant HA class to a growing body of knowledge about how conformational similarities and differences for a variety of types of lesions can influence protein interactions and ultimately biological outcome.

Identification of an autoimmune serum containing antibodies against the Barr body

Transcriptional inactivation of one X chromosome in mammalian female somatic cells leads to condensation of the inactive X chromosome into the heterochromatic sex chromatin, or Barr body. Little is known about the molecular composition and structure of the Barr body or the mechanisms leading to its formation in female nuclei. Because human sera from patients with autoimmune diseases often contain antibodies against a variety of cellular components, we reasoned that some autoimmune sera may contain antibodies against proteins associated with the Barr body. Therefore, we screened autoimmune sera by immunofluorescence of human fibroblasts and identified one serum that immunostained a distinct nuclear structure with a size and nuclear localization consistent with the Barr body. The number of these structures was consistent with the number of Barr bodies expected in diploid female fibroblasts containing two to five X chromosomes. Immunostaining with the serum followed by fluorescence in situ hybridization with a probe against XIST RNA demonstrated that the major fluorescent signal from the autoantibody colocalized with XIST RNA. Further analysis of the serum showed that it stains human metaphase chromosomes and a nuclear structure consistent with the inactive X in female mouse fibroblasts. However, it does not exhibit localization to a Barr body-like structure in female mouse embryonic stem cells or in cells from female mouse E7.5 embryos. The lack of staining of the inactive X in cells from female E7.5 embryos suggests the antigen(s) may be involved in X inactivation at a stage subsequent to initiation of X inactivation. This demonstration of an autoantibody recognizing an antigen(s) associated with the Barr body presents a strategy for identifying molecular components of the Barr body and examining the molecular basis of X inactivation.

Expression of Drosophila mushroom body mutations in alternative genetic backgrounds: a case study of the mushroom body miniature gene (mbm).

Mutations in 12 genes regulating Drosophila melanogaster mushroom body (MB) development were each studied in two genetic backgrounds. In all cases, brain structure was qualitatively or quantitatively different after replacement of the "original" genetic background with that of the Canton Special wild-type strain. The mushroom body miniature gene (mbm) was investigated in detail. mbm supports the maintenance of MB Kenyon cell fibers in third instar larvae and their regrowth during metamorphosis. Adult mbm1 mutant females are lacking many or most Kenyon cell fibers and are impaired in MB-mediated associative odor learning. We show here that structural defects in mbm1 are apparent only in combination with an X-linked, dosage-dependent modifier (or modifiers). In the Canton Special genetic background, the mbm1 anatomical phenotype is suppressed, and MBs develop to a normal size. However, the olfactory learning phenotype is not fully restored, suggesting that submicroscopic defects persist in the MBs. Mutant mbm1 flies with full-sized MBs have normal retention but show a specific acquisition deficit that cannot be attributed to reductions in odor avoidance, shock reactivity, or locomotor behavior. We propose that polymorphic gene interactions (in addition to ontogenetic factors) determine MB size and, concomitantly, the ability to recognize and learn odors.

Whole-body protochordate regeneration from totipotent blood cells.

Cell differentiation, tissue formation, and organogenesis are fundamental patterns during the development of multicellular animals from the dividing cells of fertilized eggs. Hence, the complete morphogenesis of any developing organism of the animal kingdom is based on a complex series of interactions that is always associated with the development of a blastula, a one-layered hollow sphere. Here we document an alternative pathway of differentiation, organogenesis, and morphogenesis occurring in an adult protochordate colonial organism. In this system, any minute fragment of peripheral blood vessel containing a limited number of blood cells isolated from Botrylloides, a colonial sea squirt, has the potential to give rise to a fully functional organism possessing all three embryonic layers. Regeneration probably results from a small number of totipotent stem cells circulating in the blood system. The developmental process starts from disorganized, chaotic masses of blood cells. At first an opaque cell mass is formed. Through intensive cell divisions, a hollow, blastula-like structure results, which may produce a whole organism within a short period of a week. This regenerative power of the protochordates may be compared with some of the characteristics associated with the formation of mammalian embryonal carcinomous bodies. It may also serve as an in vivo model system for studying morphogenesis and differentiation by shedding more light on the controversy of the "stem cell" vs. the "dedifferentiation" theories of regeneration and pattern formation.

Proprotein convertases in amphioxus: predicted structure and expression of proteases SPC2 and SPC3.

SPC2 and SPC3 are two members of a family of subtilisin-related proteases which play essential roles in the processing of prohormones into their mature forms in the pancreatic B cell and many other neuroendocrine cells. To investigate the phylogenetic origins and evolutionary functions of SPC2 and SPC3 we have identified and cloned cDNAs encoding these enzymes from amphioxus (Branchiostoma californiensis), a primitive chordate. The amino acid sequence of preproSPC2 contains 689 aa and is 71% identical to human SPC2. In contrast, amphioxus prproSPC3 consists of 774 aa and exhibits 55% identity to human SPC3. These results suggest that the primary structure of SPC2 has been more highly conserved during evolution than that of SPC3. To further investigate the function(s) of SPC2 and SPC3 in amphioxus, we have determined the regional expression of these genes by using a reverse transcriptase-linked polymerase chain reaction (RT-PCR) assay. Whole amphioxus was dissected longitudinally into four equal-length segments and RNA was extracted. Using RT-PCR to simultaneously amplify SPC2 and SPC3 DNA fragments, we found that the cranial region (section 1) expressed equal amounts of SPC2 and SPC3 mRNAs, whereas in the caudal region (section 4) the SPC2-to-SPC3 ratio was 5:1. In the mid-body sections 2 and 3 the SPC2-to-SPC3 ratio was 1:5. By RT-PCR we also determined that amphioxus ILP, a homologue of mammalian insulin/insulin-like growth factor, was expressed predominately in section 3. These results suggest that the relative levels of SPC2 and SPC3 mRNAs are specifically regulated in various amphioxus tissues. Furthermore, the ubiquitous expression of these mRNAs in the organism indicates that they are involved in the processing of other precursor proteins in addition to proILP.

Efeito de fontes de óleos vegetais sobre o desempenho, características de carcaça e qualidade da carne de bovinos Nelore

A inclusão de óleos vegetais na dieta de bovinos tem sido utilizada para aumentar a densidade energética da dieta, melhorar a eficiência alimentar, além de produzir carnes com a composição de ácidos graxos mais favorável à saúde humana. Objetivou-se estudar os efeitos da inclusão de óleos de soja, girassol e linhaça na dieta de bovinos, sobre o desempenho, características quantitativas de carcaça e qualitativas da carne, perfil de ácidos graxos, oxidação lipídica e formação de compostos oxidados do colesterol. Foram confinados 96 bovinos Nelore, castrados, com aproximadamente 380 kg ± 34 kg de peso inicial e idade média de 20 meses. As dietas foram compostas de 79% de concentrado e 21% de volumoso (silagem de milho) e incluídos os óleos de soja, girassol e linhaça. Os animais foram pesados e avaliadas as características de carcaça por ultrassonografia nos dias 0, 28, 56 e 81 de confinamento. Nos dias zero e 81 dias de confinamento foi coletado sangue dos bovinos para avaliação do LDL-colesterol, HDL-colesterol, VLDL-colesterol e triacilgliceróis. Ao final de 81 dias de confinamento, os animais foram abatidos e foi avaliado o pH (uma e 48 horas após o abate) e foram retiradas amostras do músculo longissimus. Foi avaliado a cor, força de cisalhamento (FC) e perdas por cocção (PPC) em carnes não maturadas e maturadas por 14 dias. Duas amostras do longissimus foram expostas por um e três dias em condições semelhantes ao varejo. Nas carnes expostas por um dia foi avaliado a cor e o pH. Nas amostras expostas por três dias foi avaliado além da cor e pH, o perfil de ácidos graxos, TBARS, colesterol e a presença do 7-cetocolesterol. Foi realizada ainda a análise sensorial e determinado a quantidade de lipídios totais das carnes. A estabilidade oxidativa dos óleos utilizados na dieta também foi avaliada. O experimento foi conduzido em delineamento de blocos casualizados, sendo o peso inicial o bloco. O desempenho e as características de carcaça avaliadas por ultrassonografia não foram influenciadas pelas fontes de óleo. Os tratamentos não influenciaram o peso de abate, o peso de carcaça quente, o pH da carcaça uma hora e 48 horas após o abate, o rendimento de carcaça, a cor, as PPC e a FC. O pH foi maior nas carnes maturadas por 14 dias (P=0,01), em relação àquelas sem maturação. As PPC e a FC foram menores (P=0,01) nas carnes maturadas por 14 dias. O óleo de linhaça apresentou menor estabilidade oxidativa seguidos do óleo de girassol e soja. As fontes de óleo não afetaram a concentração dos lipídios do plasma sanguíneo, no entanto, os níveis de VLDL, LDL, HDL, colesterol e triacilgliceróis foram maiores (P<0,01) no final do experimento em relação ao início. Não houve interação entre a espessura de gordura subcutânea (EGS) avaliada no abate e as dietas e efeito das fontes de óleo sobre os valores de TBARS, lipídios e colesterol. Não foi encontrado o 7-cetocolesterol nas carnes. O pH das carnes expostas por um e três dias sob condições de varejo, não foram influenciadas pela dieta nem pela interação da dieta e dos dias de exposição. No entanto, foi observado o efeito de tempo (P<0,01), as carnes expostas por três dias tiveram valores de pH maiores que as carnes expostas por um dia. A cor L*, a* e b* das carnes expostas em gôndola, sob condições de varejo não foi influenciado pela dieta, pelos dias de exposição e nem pela interação dos dias de exposição e dietas. Os ácidos graxos C18:1 n-9, C20:3 n-6 e C20:5 n-3 apresentaram interação entre a EGS e a dieta (P<0,05). O C18:1 cis 6 apresentou maiores concentrações (P<0,05) nas carnes provenientes dos animais alimentados com óleo de linhaça e soja, em comparação com as carnes provenientes da dieta controle. O C18:3 n-3 apresentou maiores concentrações nas carnes de animais alimentados com linhaça (P<0,05), em comparação com os demais tratamentos. O aroma e a textura da carne avaliados em análise sensorial realizada com consumidores não foram alterados pelos tratamentos. A carne dos animais alimentados com óleo de girassol resultou em maiores notas para o sabor (P<0,01), em relação à carne proveniente de animais alimentados com óleo de soja. As dietas controle e girassol resultaram em carnes mais suculentas e com maior aceitabilidade global (P<0,01), em relação ao tratamento soja. Independentemente do tipo de óleo utilizado na dieta dos animais, não houve influência no desempenho e nas características da carcaça. O óleo de linhaça proporcionou carnes com perfil de ácidos graxos mais favorável para a saúde humana, pois apresentou maiores proporções do ácido linolênico e relações ideais de n6:n3 (4,15). O uso de óleos vegetais na dieta, não prejudicou a aparência das carnes e não proporcionaram oxidação lipídica com a formação de compostos de colesterol oxidados nas carnes expostas sob condições de varejo.

Temperamento divergente em bovinos está associado à alteração no amaciamento de carne e atividade inibitória de calpastatina

Embora muitos avanços tenham ocorrido no entendimento dos fatores que afetam a maciez, a incidência de carne dura ainda é significativa. Animais mais reativos apresentam carnes mais duras, porém o mecanismo que determina este efeito ainda não foi estabelecido. Presume-se que o maior estresse nos animais reativos aumente a atividade de calpastatina afetando o amaciamento post mortem. Com objetivo de testar esta hipótese, foram avaliadas correlações da força de cisalhamento (FC), temperamento e temperatura corporal obtida de noventa e seis novilhos Nelore castrados, com cerca de 20 meses de idade. O temperamento foi baseado nas variáveis velocidade de fuga (VF) e escore de tronco (ET) avaliadas 3 - 4 semanas antes do abate (Manejo 1) e 2 dias pré-abate (Manejo 2). A análise de componentes principais com as variáveis de temperamento obtidas em ambos os manejos resultou em dois índices: índice de temperamento (IT) e índice de habituação (IH). Estes índices apresentaram maior correlação com a FC do que a VF. O IH apresentou correlação negativa e positiva com FC e pH (P < 0,05), respectivamente. A temperatura retal foi positivamente correlacionada com IT e negativamente com FC. A termografia infravermelho de várias regiões corporais apresentou correlações baixas com IT ou FC. Dois grupos divergentes quanto à FC (extremos da população para FC), cada qual com 6 novilhos, foram comparados para variáveis de temperamento, expressão dos genes CAPN1, CAST, CAST1 e CAST2, e características de carne. O grupo de alta FC (AFC) apresentou maior (P< 0,05) VF, ET, IT e índice de temperamento com base na média da VF e ET (ITM). Os grupos de AFC e baixa FC (BFC) não diferiram (P > 0,05) para comprimento de sarcômero e pH final, mas tiveram diferenças no amaciamento post mortem, com diferenças em maciez que persistiram em todos os tempos de maturação (2, 16 e 30 dias post mortem; P < 0,05). O grupo AFC apresentou maior atividade inibitória de calpastatina total 48 h post mortem medida no M. triceps brachii (P < 0,05), embora diferenças não tenham sido observadas no M. longissimus lumborum (P > 0,05). No entanto, o grupo AFC teve no M. longissimus maior expressão de CAST do que o grupo de BFC (P < 0,05). Em conclusão, temperamentos divergentes têm impacto na atividade de calpastatina que influência o amaciamento post mortem.

Aditivos (ionóforo e não ionóforo), processamento de grãos de milho e concentrações de fibra insolúvel em detergente neutro (FDN) de silagem de milho em dietas para bovinos em terminação

Foram conduzidos dois experimentos com o intuito de se avaliar o desempenho, características de carcaça e parâmetros ruminais de bovinos Nelore recebendo dietas contendo grãos de milho flint processados de diferentes formas em associação a diferentes aditivos e níveis de FDN de silagem de milho (FDNf). No Experimento 1, 239 tourinhos (PCI=350±26,79kg) foram alojados em 40 baias de acordo com o peso corporal inicial e receberam dietas contendo dois tipos de processamento dos grãos de milho (moagem fina e floculação) e diferentes aditivos (monensina sódica; 25 ppm e formulação A062 a base de virginiamicina; produto teste, não comercial, fornecido pela Ourofino Saúde Animal; nas dosagens de 17 e 25 ppm), totalizando 8 tratamentos. Os dados foram analisados pelo PROC MIXED do SAS. A floculação aumentou o peso final, o ganho de peso diário, a eficiência alimentar, o peso da carcaça quente e tendeu a aumentar o rendimento de carcaça em comparação a moagem fina. Houve tendência de interação entre processamento e fornecimento de aditivos para a ingestão de matéria seca e ganho de peso diário. A floculação reduziu o teor de amido fecal, aumentou a digestibilidade do amido no trato total, aumentou os valores de energia liquida para manutenção e ganho da dieta e o numero médio de papilas ruminais. Os aditivos aumentaram a altura, largura e área das papilas e reduziram a espessura de faixa de queratina em relação ao tratamento controle. Houve tendência das formulações a base de virginiamicina aumentarem o peso da carcaça quente dos animais em comparação com a monensina sódica, mas não em relação ao tratamento controle sem aditivo. A floculação foi mais efetiva para aumentar a digestiblidade do amido no trato total, o valor energético do milho e o desempenho dos bovinos enquanto que os aditivos não foram efetivos para aumentar o valor energético das dietas e a eficiência alimentar dos animais. No Experimento 2, 237 tourinhos (PCI=350±28,49kg) foram alojados em 32 baias de acordo com o peso corporal inicial e receberam dietas contendo dois tipos de processamento (moagem grosseira e floculação) e diferentes níveis de FDNf (4; 7; 10 e 13% MS), totalizando 8 tratamentos. Os dados foram analisados pelo PROC MIXED do SAS. A floculação tendeu a aumentar a eficiência alimentar, o peso da carcaça quente e a espessura de gordura subcutânea, reduziu o teor de amido fecal, aumentou a digestibilidade do amido no trato total como também aumentou os valores de energia liquida para manutenção e para ganho das dietas. Os níveis de FDNf afetaram ingestão de matéria seca e o peso da carcaça quente independente do método de processamento. Houve tendência de aumento linear no GPD e tendência de redução quadrática na eficiência alimentar com inclusão crescente de FDNf. A inclusão de silagem de milho em dietas com alto teor de milho flint reduziu a eficiência alimentar dos animais, mas aumentou o peso da carcaça quente. A floculação aumentou o valor energético do cereal para tourinhos Nelore em dietas com alto teor de energia.

Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structure

The appearance of ferromagnetic correlations among π electrons of phenanthrene (C14H10) molecules in the herringbone structure is proven for K doped clusters both by ab initio quantum-chemistry calculations and by the direct solution of the many-body Pariser-Parr-Pople Hamiltonian. Magnetic ground states are predicted for one or three additional electrons per phenanthrene molecule. These results are a consequence of the small overlap between the lowest unoccupied molecular orbitals (and lowest unoccupied molecular orbitals + 1) of neutral neighboring phenanthrene molecules, which makes the gain in energy by delocalization similar to the corresponding increase due to the Coulomb interaction.