Induction of axial chirality in divanillin by interaction with bovine serum albumin

FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIORVanillin is a plant secondary metabolite and has numerous beneficial health applications. Divanillin is the homodimer of vanillin and used as a taste enhancer compound and also a promissory anticancer drug. Here, divanillin was synthesized and studied in126FAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIORFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOCAPES - COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR2016/20594-52015/22338-92014/50926-0308480/2016-3302793/2016-0440503/2014-0sem informaçã

Computação em química teórica: informações técnicas Computation in theoretical chemistry: technical informations

<abstract language="eng">The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computational quantum chemistry. So, this work introduces the concept of PC cluster, an economical computing plataform

Aplicação do metodo "AB Initio" em um estudo da natureza da geometria de hidre tos triatomicos e sua correlação com os modelos de repulsão de par eletronico dacamada de valencia e de Mullike-Walsh

Orientador : Rogerio CustodioDissertação (mestrado) - Universidade Estadual de Campinas, Instituto de QuimicaMestrad

Quantium theoretical model for the physical adsorption of He by solid Xe

This article introduces a simplified model for the theoretical study of the physical adsorption process of gaseous He on the planes (100) and (111) of the solid Xe matrix, whose crystalline structure is face centered cubic (fcc). The Ab initio calculations were carried out at the MP2 level of theory employing basis sets obtained through the Generator Coordinate Method, where the core electrons were represented by a pseudopotential. The calculated adsorption energies for the (100) and (111) faces are 5,39 and 4,18 kJ/mol, respectively. This simplified model is expected to be suitable for treating complex systems of applied interest.259262Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq

G3(mp2)-cep Theory And Applications For Compounds Containing Atoms From Representative First, Second And Third Row Elements Of The Periodic Table.

The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach. Graphical Abstract Application of composite methods in high-level ab initio calculations.2120

Hypobromous acid, a powerful endogenous electrophile: Experimental and theoretical studies

Hypobromous acid (HOBr) is an inorganic acid produced by the oxidation of the bromide anion (Br-). The blood plasma level of Br- is more than 1,000-fold lower than that of chloride anion (Cl-). Consequently, the endogenous production of HOBr is also lower compared to hypochlorous acid (HOCl). Nevertheless, there is much evidence of the deleterious effects of HOBr. From these data, we hypothesized that the reactivity of HOBr could be better associated with its electrophilic strength. Our hypothesis was confirmed, since HOBr was significantly more reactive than HOCl when the oxidability of the studied compounds was not relevant. For instance: anisole (HOBr, k(2) = 2.3 x 10(2) M-1 s(-1), HOCl non-reactive); dansylglycine (HOBr, k(2) = 7.3 x 10(6) M-1 s(-1), HOCl, 5.2 x 10(2) M-1 s(-1)); salicylic acid (HOBr, k(2) = 4.0 x 10(4) M-1 s(-1), non-reactive); 3-hydroxybenzoic acid (HOBr, k(2) = 5.9 x 10(4) M-1 s(-1), HOCl, k(2) = 1.1 x 10(1) M-1 s(-1)); uridine (HOBr, k(2) = 13 x 10(3) M-1 s(-1), HOCl non-reactive). The compounds 4-bromoanisole and 5-bromouridine were identified as the products of the reactions between HOBr and anisole or uridine, respectively, i.e. typical products of electrophilic substitutions. Together, these results show that, rather than an oxidant, HOBr is a powerful electrophilic reactant. This chemical property was theoretically confirmed by measuring the positive Mulliken and ChelpG charges upon bromine and chlorine. In conclusion, the high electrophilicity of HOBr could be behind its well-established deleterious effects. We propose that HOBr is the most powerful endogenous electrophile. (C) 2015 Elsevier Inc. All rights reserved.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq