Biogenic opal, carbonat concentrations and stable oxygen isotope ratios of foraminifera from sediment cores of the Southern Ocean

We present records of biogenic opal percentage and burial rate in 12 piston cores from the Atlantic and Indian sectors of the Southern Ocean. These records provide a detailed, quantitative description of changing patterns of opal deposition over the last 450 kyr. The striking regional coherence of these records suggests that dissolution in the deep sea and sediment pore waters does not obscure the surface productivity signal, and therefore these opal time series can be used in combination with other surface water tracers to make inferences about the chemistry and circulation of the Southern Ocean under different global climate conditions. Three broad depositional patterns can be distinguished. Northernmost records (39°-42°S latitude) are characterized by enhanced opal burial during glacial periods and strong 41 kyr periodicity. Records from cores just north of the present Antarctic Polar Front (46°-49°S) show even larger increases in opal burial rate during glacial intervals, but have variance concentrated in the 100 and 23 kyr bands. Southernmost records (51°-55°S) are completely out of phase with those to the north, with greatly reduced opal burial rates during glacial periods. Taken as a whole, the opal records show no evidence for the increased total Antarctic productivity predicted by recent geochemical models of atmospheric CO2 variability. The areal expansion of Southern Ocean sea ice over the present zone of high siliceous productivity provides one plausible explanation for the glacial-interglacial opal patterns. The excess silica not taken up in this zone during glacial periods would contribute to greater nutrient availability and thus higher productivity in the subantarctic region. However, local circulation changes may act to modify this basic signal, possibly accounting for the observed differences in the opal variance spectra.

La thérapie cognitive-comportementale dans le traitement du TDAH chez l'adulte: état des connaissances

Essai doctoral présenté à la Faculté des Arts et des Sciences en vue de l'obtention du grade de doctorat en psychologie clinique (D.psy.)

La thérapie cognitive-comportementale dans le traitement du TDAH chez l'adulte: état des connaissances

Essai doctoral présenté à la Faculté des Arts et des Sciences en vue de l'obtention du grade de doctorat en psychologie clinique (D.psy.)

Análise do comportamento e crescimento do camarão branco Litopenaeus vannamei (Boone, 1931) em diferentes substratos inconsolidados

The aim of this study was to test the sediment preference of L. vannamei shrimp. It was observed shrimp visit frequency, swimming and burying behaviour at different sediment compositions for 24h. Juvenile (0.93 ± 0.29g) and sub-adult shrimps (10.0 ± 1.18g) were obtained from the aquaculture station at Universidade Federal Rural do Semi-Árido UFERSA, and held in a plastic tank (water volume 500 L) supplied with aerated water and kept at constant temperature, pH, and salinity. Shrimp was fed by commercial shrimp dry food. The experimental substrates were composed by A: medium sand + thick sand + very thick sand + gravel; B: very fine sand + fine sand; and C: silt + clay. Thus, six different substrate combinations were tested: A, B, C, A+B, A+C, B+C. To test preference, it was used a cylindrical tank (40 l) divided into six differently substrate compartments. A single shrimp was introduced each tank and the frequency at which this shrimp visited each compartment was recorded over a 24h study period. It was tested 54 shrimp (18 sub-adult males, 18 subadult females and 18 juveniles). For each trial, sediment and water were changed to avoid pheromones and residues influence. Shrimp were weighted and sub-adults were divided by sex: males present petasma and females present thelycum. Data were collected on the experimental day at 19:30; 20:30; 00:30; 1:30; 05:30; 06:30; 13:30 and 14:30 h. At each time point, shrimp were observed for 20-min periods, in which we noted down which compartment the shrimp was occupying at 2-min intervals. Thus, for each period we had eleven observations (88 observations per day). For observations at night, it was used dim red light that did not affect shrimp behaviour. At each 20-min period, it was observed visit frequency in each substrate, if shrimp was burred or not or if it was swimming. There was not significant difference between light and dark burry activity for females. Swimming activity was significantly higher at night, mainly at 00:30 and 01:30 h. All L. vannamei shrimp showed preference for sediment B. This animal presents cyclic activity, spends the day light period buried and swims at night

Desenvolvimento de filmes nanocompósitos de isolado protéico de corvina (micropogonias furnieri) e argila organofílica

O desenvolvimento de filmes e coberturas é um processo de transformação que utiliza polímeros capazes de formar uma matriz contínua. As proteínas de pescado apresentam propriedades que são vantajosas no preparo de biofilmes, como habilidade para formar redes, plasticidade e elasticidade, apresentando boa barreira ao oxigênio, mas sua barreira ao vapor de água é baixa devido à sua natureza hidrofílica. Estas propriedades podem ser melhoradas aplicando nanotecnologia, incluindo materiais como as nanoargilas. O objetivo do presente trabalho foi desenvolver filmes nanocompósitos a partir de biopolímeros protéicos provenientes de isolados protéicos de corvina (Micropogonias furnieri) e argilas organofílicas. O isolado protéico de corvina (IPC) foi obtido utilizando processo de variação de pH para solubilizar e isolar proteína. Os filmes poliméricos foram desenvolvidos pela técnica de “casting”. Para o desenvolvimento de filmes nanocompósitos de isolado protéico de corvina (IPC) e montmorilonita foi executado um planejamento experimental de 3 níveis e 3 fatores com 3 réplicas no ponto central. Os resultados foram submetidos à metodologia de superfície de resposta (MSR) para estudar os efeitos simultâneos das variáveis independentes, concentração de IPC (IPC = 2; 3,5 e 5 g/100 g de solução filmogênica); concentração de montmorilonita (MMT = 0,3; 0,5 e 0,7 g/100 g de solução filmogênica); e plastificante glicerol (G = 25, 30 e 35 g/100 g de IPC em base seca) sobre as respostas resistência à tração (MPa), elongação (%), força na ruptura (N), permeabilidade ao vapor de água (g mm m-2 d -1 KPa-1 ) e solubilidade (%). O isolado protéico obtido de carne mecanicamente separada de corvina apresentou 97,87% de proteína (em base seca), boa capacidade de retenção de água e solubilidade. Os valores de resistência à tração variaram entre 7,2 e 10,7 MPa e os valores de elongação de 39,6 a 45,8%. Os valores encontrados para PVA no presente trabalho encontram-se entre 3,2 e 5,5 g mm m-2 d -1 KPa-1 . Os filmes nanocompósitos produzidos a partir de IPC e MMT foram promissores, do ponto de vista das propriedades mecânicas, aparência visual e fácil manuseio, bem como baixa permeabilidade ao vapor de água e a baixa solubilidade. Com relação às propriedades mecânicas, a concentração de IPC e MMT foi o principal fator que influenciou no desenvolvimento dos filmes nanocompósitos. O planejamento experimental utilizado determinou que 3,5 g de IPC; 0,5 g de MMT e 30 (g/100g de IPC) de glicerol seriam os parâmetros ideais para desenvolvimento de filmes nanocompósitos utilizando a técnica de “casting”. As coberturas de isolado protéico de corvina (IPC) e as coberturas de IPC e MMT foram aplicadas em mamão minimamente processado para avaliar sua vida- útil. O revestimento com cobertura de isolado protéico de corvina e montmorilonita aplicado em mamão minimamente processado apresentou menor perda de massa 5,26%, menor crescimento microbiano e menor diminuição de firmeza, luminosidade e pH conseqüentemente apresentou os melhores resultados na cobertura de mamão minimamente processado, quando comparados com a amostra controle sem cobertura.

Novas propriedades do SKTI (Inibidor de tripsina de soja): inibição para elastase neutrofílica humana e efeitos no processo de injúria pulmonar aguda

Seeds from legumes including the Glycine max are known to be a rich source of protease inhibitors. The soybean Kunitz trypsin inhibitor (SKTI) has been well characterised and has been found to exhibit many biological activities. However its effects on inflammatory diseases have not been studied to date. In this study, SKTI was purified from a commercial soy fraction, enriched with this inhibitor, using anion exchange chromatography Resource Q column. The purified protein was able to inhibit human neutrophil elastase (HNE) and bovine trypsin. . Purified SKTI inhibited HNE with an IC50 value of 8 µg (0.3 nM). At this concentration SKTI showed neither cytotoxic nor haemolytic effects on human blood cell populations. SKTI showed no deleterious effects on organs, blood cells or the hepatic enzymes alanine amine transferase (ALT) and aspartate amino transferase (AST) in mice model of acute systemic toxicity. Human neutrophils incubated with SKTI released less HNE than control neutrophils when stimulated with PAF or fMLP (83.1% and 70% respectively). These results showed that SKTI affected both pathways of elastase release by PAF and fMLP stimuli, suggesting that SKTI is an antagonist of PAF/fMLP receptors. In an in vivo mouse model of acute lung injury, induced by LPS from E. coli, SKTI significantly suppressed the inflammatory effects caused by elastase in a dose dependent manner. Histological sections stained by hematoxylin/eosin confirmed this reduction in inflammation process. These results showed that SKTI could be used as a potential pharmacological agent for the therapy of many inflammatory diseases

Observer, Analyser et Gérer la variabilité de la reproduction et du recrutement de l’huître creuse en France : Le Réseau Velyger. Rapport annuel 2015

La conchyliculture, et principalement l’élevage de l’huître creuse, Crassostrea gigas, constitue la principale activité aquacole française. Cette activité repose, en grande partie, sur le recrutement naturel de l’espèce qui assure 60 à 70% des besoins en jeunes huîtres (naissain) : cette activité de collecte s’appelle le captage. Les deux principaux centres de captage en France sont les bassins d’Arcachon et de Marennes-Oléron. Or, depuis une dizaine d'années, sur le bassin d'Arcachon, le captage devient très variable: à des années de captage nul (par exemple 2002, 2005, 2007) ou faible (2009, 2010, 2011) succèdent des années excellentes voire pléthoriques (2003, 2006, 2008, 2012, 2014). A Marennes-Oléron, cette variabilité existe, mais s’avère beaucoup moins marquée. En outre, à la faveur du lent réchauffement des eaux, le captage peut désormais se pratiquer de plus en plus vers le nord. Ainsi, la baie de Bourgneuf, mais aussi la rade de Brest sont devenues, depuis quelques années, des secteurs où un nombre croissant d’ostréiculteurs pratiquent le captage avec succès, mais avec, là aussi, des irrégularités dans le recrutement qu’il convient de comprendre. Enfin, depuis la crise des mortalités de 2008, il se développe aussi sur la lagune de Thau une volonté de pratiquer le captage. Afin de mieux comprendre les facteurs de variations du captage, l’Ifremer a mis en place, à la demande du Comité National de la Conchyliculture, un réseau national de suivi de la reproduction : le Réseau Velyger. Créé en 2008 sur financements européens et financé désormais par la Direction des Pêches Maritimes et de l’Aquaculture, ce réseau apporte, chaque année, sur les écosystèmes cités précédemment, une série d’indicateurs biologiques (maturation, fécondité, date de ponte, abondance et survie larvaire, intensité du recrutement, survie du naissain) dont l’analyse croisée avec des indicateurs hydrologiques et climatiques permet progressivement de mieux appréhender les causes de variabilité du recrutement de l’huître creuse en France, modèle biologique et espèce clé de la conchyliculture française. Ce rapport présente donc les résultats 2015 de ce réseau d’observation et fait appel, pour la partie hydro-climatique, à des données acquises par d’autres réseaux régionaux et nationaux. Il détaille et analyse par site toutes les caractéristiques du cycle de reproduction de l’huître creuse : maturation et fécondité des adultes, période de ponte, abondance et survie des larves, intensité du captage et mortalités précoces. Il fournit ensuite une interprétation et une synthèse des résultats 2015 à la lueur des résultats des années antérieures. Ainsi, pour l’année 2015, on retient les faits majeurs suivants : • Sur le plan hydro-climatique, cette année se caractérise par un hiver doux et un printemps dans les normales, suivis d’un été là aussi très proches des normales à quelques exceptions près : l’étang de Thau affiche tout au long de l’été des températures largement excédentaires. Compte tenu d’une pluviométrie là aussi proche des normales, les concentrations en phytoplancton sont restées à un niveau moyen de la rade de Brest aux pertuis charentais et plutôt déficitaires dans le bassin d’Arcachon et la lagune de Thau. • En termes de biologie, ces conditions hydro-climatiques se sont traduites, chez les populations d’huîtres adultes, par des indices de condition, proxy de la fécondité, généralement proches des moyennes, avec toujours l’existence d’un gradient nord-sud observé chaque année, corrélativement à la concentration en phytoplancton. En outre, l’absence d’excédent thermique au printemps et en début d’été n’a pas permis de ponte précoce (à l’exception de la lagune de Thau), elle a même été plutôt tardive surtout dans le bassin d’Arcachon. • Sur la façade atlantique, les températures de l’eau lors du développement larvaire des principales cohortes ont été plutôt basses (inférieures à 20°C en rade de Brest et inférieures à 21°C ailleurs) et donc la vitesse de croissance larvaire a été ralentie et la survie amoindrie. Les rendements larvaires ont été effectivement très bas (e.g. 0,002 % à Arcachon). In fine, il y a eu peu de larves grosses dans l’eau, ce qui s’est traduit par un captage faible à modéré. Une exception tout de même : dans la lagune de Thau, les températures caniculaires tout au long de l’été ont permis une concentration moyenne de larves ‘grosses’ modérée (80 larves/1,5m3). Cependant, les méthodes et les techniques de captage sont encore en cours d’optimisation sur ce secteur et cette année, malgré cette présence de larves grosses, le captage est resté faible (< 10 naissains par coupelle à l’automne). • En conséquence, l’année 2015, se caractérise par un captage globalement « faible à modéré » dans tous les secteurs s’échelonnant autour de 10 naissains/coupelle dans la lagune de Thau et en baie de Bourgneuf à plus de 200 naissains/coupelle dans les pertuis charentais. Enfin, à partir de l’ensemble des résultats acquis depuis 2008, ce rapport fournit en conclusion une série de recommandations à prendre en compte pour préserver le captage dans les années à venir.

Análise do comportamento e crescimento do camarão branco Litopenaeus vannamei (Boone, 1931) em diferentes substratos inconsolidados

The aim of this study was to test the sediment preference of L. vannamei shrimp. It was observed shrimp visit frequency, swimming and burying behaviour at different sediment compositions for 24h. Juvenile (0.93 ± 0.29g) and sub-adult shrimps (10.0 ± 1.18g) were obtained from the aquaculture station at Universidade Federal Rural do Semi-Árido UFERSA, and held in a plastic tank (water volume 500 L) supplied with aerated water and kept at constant temperature, pH, and salinity. Shrimp was fed by commercial shrimp dry food. The experimental substrates were composed by A: medium sand + thick sand + very thick sand + gravel; B: very fine sand + fine sand; and C: silt + clay. Thus, six different substrate combinations were tested: A, B, C, A+B, A+C, B+C. To test preference, it was used a cylindrical tank (40 l) divided into six differently substrate compartments. A single shrimp was introduced each tank and the frequency at which this shrimp visited each compartment was recorded over a 24h study period. It was tested 54 shrimp (18 sub-adult males, 18 subadult females and 18 juveniles). For each trial, sediment and water were changed to avoid pheromones and residues influence. Shrimp were weighted and sub-adults were divided by sex: males present petasma and females present thelycum. Data were collected on the experimental day at 19:30; 20:30; 00:30; 1:30; 05:30; 06:30; 13:30 and 14:30 h. At each time point, shrimp were observed for 20-min periods, in which we noted down which compartment the shrimp was occupying at 2-min intervals. Thus, for each period we had eleven observations (88 observations per day). For observations at night, it was used dim red light that did not affect shrimp behaviour. At each 20-min period, it was observed visit frequency in each substrate, if shrimp was burred or not or if it was swimming. There was not significant difference between light and dark burry activity for females. Swimming activity was significantly higher at night, mainly at 00:30 and 01:30 h. All L. vannamei shrimp showed preference for sediment B. This animal presents cyclic activity, spends the day light period buried and swims at night

Schizophrénie et perception du temps : une méta-analyse

Méthodologie: Méta-analyse

El mandato por el Agua y su aplicación a una organización colombiana

Actualmente las organizaciones en su búsqueda por ser ecoeficientes y generar una mejor practica en sus procesos productivos, ha buscado generar herramientas y mediciones que le permitan llevar a cabo una producción más limpia. Es por ello que en su afán han buscado una manera óptima de abordar un tema de preocupación mundial; el manejo del agua. Esta investigación tiene como eje central aterrizar al idioma español, el mandato por el agua un documento dado a conocer por el pacto global, el cual contiene herramientas, métricas y guías sobre el manejo del agua en las organizaciones. Adicional a esto la presente investigación pretende ver su pertinencia al contexto colombiano mediante la aplicación en a una organización.

Modelagem de biomassa por unidade de área em plantações de Eucalyptus no Estado de Minas Gerais.

Este trabalho teve como objetivo estimar a quantidade de biomassa seca em plantios de Eucalyptus no estado de Minas Gerais, a partir de resultados de 244 parcelas de inventário florestal, considerando variações de qualidade do sítio, área basal e idade entre 2 e 8 anos. Foi estabelecida a classificação de sítio, com ajuste de equação utilizando os dados de idade e altura dominante. A biomassa total por hectare foi calculada multiplicando-se o volume por hectare pela densidade da madeira de Eucalyptus grandis e por um fator de expansão de biomassa. Avaliando-se a correlação entre biomassa total por hectare e variáveis ambientais e dendrométricas, verificou-se que a área basal e o índice de sítio foram as duas variáveis do povoamento de correlação mais alta, 0,93 e 0,64, respectivamente. Doze modelos foram ajustados para representar a quantidade de biomassa total por hectare tendo como variáveis independentes a área basal, o índice de sítio e a idade, bem como combinações entre estas. O modelo que apresentou melhor ajuste e precisão foi: Bs = exp[−6,7518 + 0,9567 × ln(G) + 0,0388 × ln?(G) + 4,0732 × ln(IS) − 0,4799 × ln?(IS)] × 1,0020, com R²ajustado de 0,955 e Syx% de 5,29%, e indicou valores de estoque de biomassa entre 39,7 e 174,9 Mg.ha-1, para área basal entre 8,9 e 27,9 m2.ha-1. A aplicação do modelo ajustado, com as variáveis índice de sitio e área basal por hectare, pode estimar de maneira prática e precisa a biomassa total por hectare, por utilizar variáveis de simples obtenção e por ter sido gerada a partir de um conjunto de dados com pouca variabilidade atribuída ao material genético.

Associação clima x monitoramento fenológico da Caatinga por meio de câmeras digitais: aspectos metodológicos.

O objetivo deste trabalho foi apresentar os aspectos metodológicos do monitoramento fenológico de uma área de Caatinga preservada por meio de câmeras digitais, exemplificando sua aplicação para um dia na estação chuvosa e outro na estação seca. Para isso, foram descritas todas as etapas envolvidas na obtenção e processamento das imagens digitais diárias de uma área de Caatinga preservada, incluindo os índices %R (vermelho), %G (verde), %B (azul) e excG (excesso de verde). As imagens dos dias 10/05/2015 e 15/09/2015 foram usadas para representar o período com e sem folhas, respectivamente. Para estas datas, os valores médios dos índices foram: %R = 0,3326, %G = 0,3514, %B = 0,3124, excG = 13,7139 para o dia 10/05; e %R = 0,3465, %G = 0,3411, %B = 0,3125, excG = 7,4177 para 15/09. Esta metodologia envolvendo o monitoramento constante desse tipo de vegetação, por meio de fotografias digitais repetidas, é capaz de detectar as mudanças nos padrões de verde no dossel, principalmente por meio do índice excG.

Efficacia del Tocilizumab nel trattamaneto del rigetto umorale cronico attivo nel paziente trapiantato di rene

In the last decades significant improvements has been reached in short term graft survival, conversely long-term graft survival in still an open challenge for the scientific community. One of the major causes of long term graft loss is represented by chronic- active antibody mediated rejection (cAMR), a recently identified entity whose diagnosis is based on laboratoristic and histologic elements: the presence of DSA associated to specific morphological lesions as inflammation and microvascular damage associated or not to C4d deposition. Treatment of cAMR is an open field of debate. Tocilizumab, an anti-IL6 monoclonal antibody has been recently proposed as a first line treatment for cAMR, showing encouranging results. We describe our monocentric experience using Tocilizumab as first-line therapy for cAMR. Graft function (eGFR), proteinuria and DSA have been evaluated every 6 month for 24 months; histology have been performed after 12 months of treatment. No adverse events have been observed during study period. 12 patients completed the study with a follow-up of 24 months. Kidney function showed a worsening during follow-up that reaches statistical significance at 12 and 24 months (eGFR from 32.2±13.9 ml/min to 26.9±13 ml/min), but far less than expected for these kind of patients. 4 patients (30%) reached ESRD during follow-up, 3 requiring renal replacement therapy. We did not observed any statically significant variation in proteinuria and in DSA MFI levels. From a histological point of view, we observed a significant improvement in active cAMR lesions (C4d deposition and Acute tissue injury (MTA, g>0/ptc>0, v>0) and no progression among chronic lesions (Transplant glomerulopathy, PTC multilayering and aterial intimal fibrosis) Tocilizumab shown good results, with a stabilization of graft function, a reduction in kidney inflammation and active lesions in kidney biopsy and not allowing progression of chronic lesions.

Rotational and ro-vibrational analyses of molecules of astrochemical interest

The rotational and ro-vibrational spectroscopy analysis of selected molecules of astrophysical importance, namely formaldehyde, mono-deuterated hydrogen sulfide, cyanoacetylene, deuterated cyanoacetylene, aminoacetonitrile, allylimine, and 2-aza-1,3-butadiene, has been presented in this thesis. For formaldehyde and mono-deuterated hydrogen sulfide, which are well-known interstellar molecules, a detailed Measured Active Rotational–Vibrational Energy Levels (MARVEL) analysis has been performed. For both of them, the MARVEL approach has been used to accurately derive the rotational and ro-vibrational energy levels from the experimental data available in the literature combined with new millimeter-wave measurements. Overall, the MARVEL analysis span a huge frequency range, from millimeter-wave to infrared (IR). For allylimine and 2-aza-1,3-butadiene, the pure rotational spectrum has been extended to the millimeter-wave region. The outcome of these two studies is the derivation of very accurate spectroscopic parameters that allow the accurate prediction of their rotational transitions over a large frequency range. For allylimine, this line catalog allowed the tentative detection of two isomers of allylimine (Ta and Ts) towards the G+0.693 molecular cloud. In addition to rotational spectroscopy, high-resolution IR spectra of interstellar molecules play also of pivotal role for the exploration of astromomical objects. For these reasons, high-resolution IR spectra of cyanoacetylene, deuterated cyanoacetylene, and aminoacetonitrile have been investigated. The precise spectroscopic constants of several vibrational excited states of these three molecules have been derived from the assignment of newly recorded IR spectra. Given the fact that all these three molecules are potentially present in Titan’s atmosphere, their ro-vibrational transitions can be considered unvaluable tools for their search, which might also be extended to other planetary atmospheres.

Microwave and millimeter-wave spectroscopy of sulfur-containing molecules

The rotational spectroscopy of several sulfur bearing molecules and their 1:1 water complex, cysteamine, cysteamine monohydrate, 1-thioglycerol and 1-propanethiol were studied in the micro-wave and (or) millimeter-wave range. Precise laboratory spectra and conformational information were obtained. For cysteamine, the conformational space (at the B3LYP-GD3(BJ)/Def2-TZVP level) and the measurement and analysis of its rotational spectra in the 6 - 18 and 59.6 - 120 GHz are reported. The hyperfine structure of the rotational spectra was observed and analyzed for the first time. Based on the measured spectra, a search of the different conformers of cysteamine was performed toward the G+0.693-0.027 molecular cloud. We computed the upper limit of the ratio of ethanolamine to cysteamine, which is >0.8−5.3. For the cysteamine monohydrate, the conformational space was explored (at the B3LYP-GD3(BJ)/Def2-TZVP level). The rotational spectra of the cysteamine monohydrate complex have been assigned in the frequency range 6 – 18.5 GHz. The global minimum, Conf A1, was the only observed one. The 34S isotopologue of Conf A1 was observed in natural abundance, while 18O isotopologue was detected by introducing the H218O. In this conformer, the water molecule plays both proton donor and acceptor roles, forming a OHw···N interaction, a SH···Ow interaction and a CH···Ow interaction. The conformational space of 1-thioglycerol has been characterized by quantum mechanical calculation and its rotational spectrum has been recorded and analyzed in the frequency range 59.6 - 78.4 GHz. The global minimum of 1-thioglycerol is gTg’Gg’ and were detected together with gTg’Tg and gGgG’g, while the two detected conformers are g’G’gGg’ and tGgGg. The high-resolution rotational spectrum of 1-propanethiol in the frequency range 59.6 – 78.4 GHz was measured. Two conformers, Gg and Tg, were observed and their spectra were analyzed. Considering the overall conformational space calculated at the B3LYP-GD3(BJ)/Def2-TZVP level they are among the lowest energy conformers.