I*(P-2(1/2)) production from CH3I photodissociation at 236 nm

The quantum yield of I*((2)p(1/2)) production from CH3I photolysis at 236 nm in the gas phase has been measured as 0.69 +/- 0.03. The implication is that direct excitation to the (1)Q(1) excited state is significant at this wavelength. The dynamics of I* formation at other excitation energies covering the entire A-band of absorption of CH3I has been discussed in the light of this measurement.

Unimolecular HCl elimination from 1,2-dichloroethane: A single pulse shock tube and ab initio study

Thermal decomposition of 1,2-dichloroethane (1,2-DCE) has been studied in the temperature range of 10501175 K behind reflected shock waves in a single pulse shock tube. The unimolecular elimination of HCl is found to be the major channel through which 1,2-DCE decomposes under these conditions. The rate constant for the unimolecular elimination of HCl from 1,2-dichloroethane is found to be 10(13.98+/-0.80) exp(-57.8+/-2.0/RT) s(-1), where the activation energy is given in kcal mol(-1) and is very close to that value for CH3CH2Cl (EC). Ab initio (HF and MP2) and DFT calculations have been carried out to find the activation barrier and the structure of the transition state for this reaction channel from both EC and 1,2-DCE. The preexponential factors calculated at various levels of theory (BF/6-311++G**, MP2/6-311++G**, and B3LYP/6-311++G**) are (approximate to10(15) s(-1)) significantly larger than the experimental results. If the torsional mode in the ground state is treated as free internal rotation the preexponential factors reduce significantly, giving excellent agreement with experimental values. The DFT results are in excellent (fortuitous?) agreement with the experimental value for activation energy for 1,2-DCE while the MP2 and HF results seem to overestimate the barrier. However, DFT results for EC is 4.5 kcal mol(-1) less than the previously reported experimental values. At all levels, theory predicts an increase in HCI elimination barrier on beta-Cl substitution on EC.

Density matrix renormalization group algorithm for Bethe lattices of spin-1/2 or spin-1 sites with Heisenberg antiferromagnetic exchange

A density matrix renormalization group (DMRG) algorithm is presented for the Bethe lattice with connectivity Z = 3 and antiferromagnetic exchange between nearest-neighbor spins s = 1/2 or 1 sites in successive generations g. The algorithm is accurate for s = 1 sites. The ground states are magnetic with spin S(g) = 2(g)s, staggered magnetization that persists for large g > 20, and short-range spin correlation functions that decrease exponentially. A finite energy gap to S > S(g) leads to a magnetization plateau in the extended lattice. Closely similar DMRG results for s = 1/2 and 1 are interpreted in terms of an analytical three-site model.

Sm(III)nitrate-catalyzed one-pot synthesis of furano3,2c]-1,2,3,4-tetrahydroquinolines and DNA photocleavage studies

The synthesis and DNA photocleavage studies of furano3,2-c]-1,2,3,4-tetrahydroquinolines have been reported. Sm(III)nitrate was found to be an efficient for the Diels-Alder reaction of aryl amines with 2,3-dihydrofuran to offer the corresponding furano3,2-c]-1,2,3,4-tetrahydroquinolines derivatives as a mixture of cis/trans stereoisomers in moderate yields. The aqueous solubility of acid catalyst can be recycled without significant loss of activity. The DNA photocleavage studies shows that, the cis/trans stereoisomers are good DNA cleavage mimic in terms of molecular structure. (C) 2012 Elsevier B.V. All rights reserved.

Quantum phases of dimerized and frustrated Heisenberg spin chains with s=1/2, 1 and 3/2: an entanglement entropy and fidelity study

We study here different regions in phase diagrams of the spin-1/2, spin-1 and spin-3/2 one-dimensional antiferromagnetic Heisenberg systems with frustration (next-nearest-neighbor interaction J(2)) and dimerization (delta). In particular, we analyze the behaviors of the bipartite entanglement entropy and fidelity at the gapless to gapped phase transitions and across the lines separating different phases in the J(2)-delta plane. All the calculations in this work are based on numerical exact diagonalizations of finite systems.

Non-existence of tight neighborly triangulated manifolds with beta(1)=2

All triangulated d-manifolds satisfy the inequality ((f0-d-1)(2)) >= ((d+2)(2))beta(1) for d >= 3. A triangulated d-manifold is called tight neighborly if it attains equality in this bound. For each d >= 3, a (2d + 3)-vertex tight neighborly triangulation of the Sd-1-bundle over S-1 with beta(1) = 1 was constructed by Kuhnel in 1986. In this paper, it is shown that there does not exist a tight neighborly triangulated manifold with beta(1) = 2. In other words, there is no tight neighborly triangulation of (Sd-1 x S-1)(#2) or (Sd-1 (sic) S-1)(#2) for d >= 3. A short proof of the uniqueness of K hnel's complexes for d >= 4 under the assumption beta(1) not equal 0 is also presented.

Friedel-Crafts Arylation of a-Hydroxy Ketones: Synthesis of 1,2,2,2-Tetraarylethanones

Friedel-Crafts arylation of a-hydroxy ketones such as 2-hydroxy- 1,2,2-triarylethanones has been achieved with a variety of arenes and heteroarenes in the presence of Lewis or Bronsted acids. Both sterically hindered and unhindered 1,2,2,2-tetrarylethanones are formed in good to excellent yields by using a stoichiometric amount of triflic acid. The intermediacy of an a-keto carbenium ion has been proposed.

Identificación de helmintos gastrointestinales en bovinos menores de un año en el municipio de Matagalpa, en el período comprendido de noviembre 2005 - abril 2006

Con el objetivo de conocer los principales helmintos gastrointestinales que afectan a bovinos menores de un año en la zona del municipio de Matagalpa, se realizó este estudio en diez (10) fincas representativas de la zona que se encuentran en distintos puntos geográficos del municipio. Investigación que se llevó a efecto entre noviembre del 2005 - abril del 2006. Los parámetros climáticos del municipio en esta época oscila entre 26 - 28 °C de temperatura y 80 % de humedad relativa, ± un 5 %. Se realizaron cuatro muestreos en serie a 91 terneros menores de un año, correspondiente al 20 % del total de una población de 455 animales, la que se les extrajo del recto aproximadamente de 80 a l 00 gramos de heces fecales, de los cuales se utilizó 5 gramos para realizar el método cualitativo de presencia de huevos de helmintos por medio del método de flotación de Sheather. Posterior al análisis cualitativo, se procedió a realizar el cálculo de la carga parasitaria, utilizando para esto la metodología de Gordon & Whitllock (Macmaster modificado). Para la identificación de especies, se realizaron cultivos de larva de las que se obtuvieron muy pocas formas larvarias, se observó baja eclosión de larvas, posiblemente a la no viabilidad de los huevos. Se encontraron 82 animales positivos, de los cuales los géneros Strongyloides s y Cooperia presentaron 33 % y 16.5 % respectivamente siendo los más predominantes, seguido por Trichuris 6.6 %, Toxocara; 2.2 %, Oesophagostomum; 1.1%, Bunostomum; l.l %. Además se presentaron asociaciones de helmintos con una prevalencia de 29.6 % de los casos positivos.

Panama City Fisheries Resources Office: FY 2006 Annual Report

HIGHLIGHTS FOR FY 2006 1. Captured and tagged 475 Gulf sturgeons in five Florida rivers and one bay. 2. Documented Gulf sturgeon marine movement and habitat use in the Gulf of Mexico. 3. Assisted the National Oceanic and Atmospheric Administration (NOAA) with the collection of Gulf sturgeon, implantation of acoustic tags, and monitoring of fish in a study to examine movement patterns and habitat use in Pensacola and Choctawhatchee bays post-Hurricane Ivan. 4. Provided technical assistance to Jon “Bo” Sawyer in completing a study – Summer Resting Areas of the Gulf Sturgeon in the Conecuh/Escambia River System, Alabama-Florida – for acquiring a Degree of Master of Science at Troy University, Alabama. 5. Coordinated tagging and data collection with NOAA observers aboard trawlers while collecting Gulf sturgeon during dredging operations in the coastal Gulf of Mexico. 6. Hosted the 7th Annual Gulf Sturgeon Workshop. 7. Implemented Gulf Striped Bass Restoration Plan by coordinating the 23rd Annual Morone Workshop, leading the technical committee, transporting broodfish, coordinating the stocking on the Apalachicola-Chattahoochee-Flint (ACF) river system, and evaluating post-stocking success. 8. Continued updating and managing the Freshwater Mussel Survey Database, a Geographic Information System (GIS) database, for over 800 unique sites in the Northeast Gulf (NEG) drainages in Alabama (AL), Georgia (GA), and Florida (FL). 9. Formed a recovery implementation team for listed mussels in the ACF river basin and oversaw grant cooperative agreements for 14 listed and candidate freshwater mussels in the NEG watersheds. 10. Initiated a project in the Apalachicola River to relocate mussels stranded as a result of drought conditions, and calculate river flows at which mussels would be exposed. 11. Initiated a project in Sawhatchee Creek, Georgia to determine the status of threatened and endangered (T&E) freshwater mussels and target restoration projects, population assessments, and potential population augmentation to lead toward recovery of the listed species. 12. Initiated a study to determine the age and growth of the endangered fat threeridge mussel (Amblema neislerii). 13. Provided technical assistance to the Panama City Ecological Services office for a biological opinion on the operations of Jim Woodruff Lock and Dam and its effects on the listed species and designated and proposed critical habitat in the Apalachicola River, Florida. 14. Assisted with a multi-State, inter-agency team to develop a management plan to restore the Alabama shad in the ACF river system. 15. Conducted fishery surveys on Tyndall AFB, Florida and Ft. Benning, Georgia and completed a report with recommendations for future recreational fishery needs. 16. Provided fishery technical assistance to four National Wildlife Refuges (NWR) (i.e., Okefenokee NWR, Banks Lake NWR, St. Vincent NWR, and St. Marks NWR). 17. Initiated an Aquatic Resources and Recreation Fishing Survey on Department of Defense facilities located in Region 4. 18. Identified 130 road-stream crossings on Eglin AFB for rehabilitation and elimination of sediment imputs. 19. Continued the Aquatics Monitoring Program at Eglin AFB to assess techniques that determine current status and sustainability of aquatic habitat and develop a measure to determine quality or degradation of habitat. 20. Assisted Eglin AFB Natural Resource managers in revising the installation’s Integrated Natural Resources Management Plan (INRMP) and its associated component plans. 21. Coordinated recovery efforts for the endangered Okaloosa darter including population/life history surveys, stream restoration, and outreach activities. 22. Initiated a comprehensive status review of the Okaloosa darter with analyses performed to assess available habitat, preferred habitats, range expansions/reductions/fragmentations, population size, and probability of extinction. 23. Assisted the Gulf Coastal Plain Ecosystem Partnership and the Florida Fish and Wildlife Conservation Commission (FWC) under a Memorandum of Agreement to develop conservation strategies, implement monitoring and assessment programs, and secure funds for aquatic management programs in six watersheds in northwest Florida and southeast Alabama. 24. Entered into a cooperative agreement with the U.S. Air Force to encourage the conservation and rehabilitation of natural resources at Hurlburt Field, Florida. 25. Multiple outreach projects were completed to detail aquatic resources’ conservation needs and opportunities; including National Fishing Week, Earth Day, several festivals, and school outreach.

Synthesis and structural characterisation of [Cu2[(PDC)2(bpa)(H2O)2]•nH2O•mDMF (n=3 and m=1 for 1, n=7 and m=0 for 2, PDC=2,5-pyrindinedicarboxylate and bpa= 1,2-di(4-pyridil)ethane))

[EN] Combination of polycarboxylate anions and dipyridyl ligands is an effective strategy to produce solid coordination frameworks (SCF) which are crystalline materials based on connections between metal ions through organic ligands. In this sense, combination of polycarboxylate anions and dipyridyl ligands is an effective strategy to produce extended structures. In this context, this work is focused on two novel CuII-based SCFs exhibiting PDC (2,5-pyridinedicarboxylate) and bpa (1,2-di(4-pyridyl)ethane), being the first structures reported in literature containing both ligands. Chemical formula are [Cu2[(PDC)2(bpa)(H2O)2]•3H2O•DMF (1), and [Cu2(PDC)2(bpa)(H2O)2]•7H2O (2), where DMF is dimethylformamide. Compounds 1 and 2 have been characterized by means of XRD, IR, TG/DTG, and DTA analysis.

Bicyclo[3.2.0]hepta-1,4,6-triene: synthesis, thermal rearrangement, and anion formation

In order to determine the properties of the bicycloheptatrienyl anion (Ia) (predicted to be conjugatively stabilized by Hückel Molecular Orbital Theory) the neutral precursor, bicyclo[3. 2. 0] hepta-1, 4, 6-triene (I) was prepared by the following route.

Reaction of I with potassium-t-butoxide, potassium, or lithium dicyclohexylamide gave anion Ia in very low yield. Reprotonation of I was found to occur solely at the 1 or 5 position to give triene II, isolated as to its dimers.

A study of the acidity of I and of other conjugated hydrocarbons by means of ion cyclotron resonance spectroscopy resulted in determination of the following order of relative acidities:

H₂S ˃ C₅H₆ ˃ CH₃NO₂ ˃ 1, 4- C₅H₈ ˃ I ˃ C₂H₅OH ˃ H₂O; cyclo-C₇H₈ ˃ C₂ H₅OH; фCH₃ ˃ CH₃OH

In addition, limits for the proton affinities of the conjugate bases were determined:

350 kcal/mole ˂ PA(C₅ H₅^-) ˂ 360 kcal/mole

362 kcal/mole ˂ PA(C₅H₇^-, Ia, cyclo-C₇H₇^-) ˂ 377 kcal/mole PA(фCH₂^-) ˂ 385 kcal/mole

Gas phase kinetics of the trans-XVIII to I transformation gave the following activation parameters: E_a = 43.0 kcal/mole, log A = 15.53 and ∆S^ǂ (220°) = 9.6 cu. The results were interpreted as indicating initial 1,2 bond cleavage to give the 1,3-diradical which closed to I. Similar studies on cis-XVIII gave results consistent with a surface component to the reaction (E_a = 22.7 kcal/mole; log A = 9.23, ∆S^ǂ (119°) = -18.9 eu).

The low pressure (0.01 to 1 torr) pyrolysis of trans-XVIII gave in addition to I, fulvenallene (LV), ethynylcyclopentadiene (LVI) and heptafulvalene (LVII). The relative ratios of the C₇H₆ isomers were found to be dependent upon temperature and pressure, higher relative pressure and lower temperatures favoring formation of I. The results were found to be consistent with the intermediacy of vibrationally excited I and subsequent reaction to give LV and LVI.

Ba（NO3）2晶体受激拉曼散射的角度分布和脉冲压缩(英文)

报道了利用重复频率为30HZ，波长为532nm的Nd：YAG倍频激光单次通过抽运硝酸钡（Ba（NO3）2）晶体（晶体由水溶液降温法生长，长度为48mm，横截面为10mm×10mm），获得高效率的一阶（563nm），二阶（599nm）和三阶（639nm）斯托克斯光的实验结果．硝酸钡晶体沿着[110]晶轴方向切割．观测到一、二、三阶斯托克斯光呈锥形环分布，一、二、三阶斯托克斯光的散射外边缘与抽运光轴线间的夹角大小分别为1．7°，3．5°，5．0°．同时也观测到Ba（NO3）2的SRS角度分布与抽运光强度无关．

高效率599nmBa（NO3）2外腔喇曼激光器

橘黄色波段固体激光器在基于荧光探测的生物医学诊断和显示等众多方面有着广泛的实际应用．报道了利用532nm的Nd：YAG倍频激光抽运外置喇曼腔内的硝酸钡晶体，获得高效率的599nm橘黄色喇曼激光的实验结果．对外置喇曼腔实验装置和运转参量进行了优化，喇曼振荡腔由对二阶斯托克斯光有最优化反射率的腔镜构成，对实验中所得到的二阶斯托克斯喇曼激光脉宽压缩及出现双尖峰的现象进行了分析．当抽运光功率达到4．1W时，获得二阶斯托克斯喇曼激光功率为710mW，输出光中心波长为599．38nm，半峰全宽（FWHM）为1．1nm

MOFs basados en CuII-PDC-bpe (PDC= 2,5-piridindicarboxilato, bpe= 1,2-di(4piridil)eteno): Cristaloquímica de redes 2D tipo Herringbone

Comunicación a congreso (póster): XXIV Simposio del Grupo Especializado de Cristalografía y Crecimiento Cristalino, GE3C. 23-26 de junio de 2014, Bilbao