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The infrared fundamental intensities of some cyanopolyynes
(PERGAMON-ELSEVIER SCIENCE LTDOXFORD, 2012)
Some cyanopolyynes, HCnN (n = 1, 3, ... , 17), are investigated by means of calculations at the MP2/cc-pVTZ and CCSD/cc-pVDZ levels. Although the MP2/cc-pVTZ results for geometries and molecular dipole moments are encouraging, ...
Topological study of the first step of nucleophilically unassisted solvolysis of protonated 2-endo/exo-norbornanol and protonated 2-endo/exo-oxabicycloheptanol
(Sociedade Brasileira de Química, 2012-03)
A assistência da deslocalização de elétrons sigma ou assistência anquimérica dos elétrons sigma explica grandes diferenças de velocidade na solvólise de 2-exo- e 2-endo-norbornil-p-bromobenzenosulfonatos. Este estudo foi ...
BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
(Sociedad Chilena de Química, 2011)
The preferred all-gauche conformations in 3-fluoro-1,2-propanediol
(Royal Society of Chemistry (RSC), 2020)
Estudo teórico de sistemas metal-aromáticos de Al, B, Ga e Ge
(Universidade Federal do Rio Grande do NorteBrasilUFRNQuímica Bacharelado, 2018)
Índice de aromaticidade baseado na densidade, deslocalização e degenerescência(D3BIA) para aromáticos e homoaromáticos
(Universidade Federal do Rio Grande do NorteBRUFRNPrograma de Pós-Graduação em QuímicaFísico-Química; Química, 2013-10-04)
The aromaticity index is an important tool for the investigation of aromatic molecules. This
work consists on new applications of the aromaticity index developed by teacher Caio Lima
Firme, so-called D3BIA (density, ...
Triazenos N-óxidos e seus complexos de Au(I) e Pd(II): uma abordagem no contexto da engenharia de cristais
(Universidade Federal de Santa MariaBrasilQuímicaUFSMPrograma de Pós-Graduação em QuímicaCentro de Ciências Naturais e Exatas, 2018-02-02)
This work presents the synthesis of several molecular models, divided into four
chapters, and which were strategically synthesized for application in Crystal Engineering. In
the first chapter the synthesis of a series ...
Avaliação da oxidação da Lignina do pseudocaule da bananeira catalisada por Co3O4: uma investigação experimental e teórica das propriedades da ligação BO4 com abordagem DFT, QTAIM e NCI
(Universidade Federal do Rio Grande do NorteBrasilUFRNPROGRAMA DE PÓS-GRADUAÇÃO EM QUÍMICA, 2021-12-13)
Lignin is a natural macromolecule that, in general, is formed by the aromatic
units syringuyl, guiacyl and hydroxyphenyl (S, G and H units, respectively). From its
structure it is possible to obtain molecules with high ...
Naturaleza de las interacciones Mδ+⋯δ+C-Oδ- EN carbonilos metálicos: Un estudio basado en la topología de la densidad de carga electrónica y su función laplacianaNature of Mδ+⋯δ+C-Oδ interactions in metal carbonyls: An electronic study based on the topology of the electron charge density distribution and its Laplacian Function
(Sociedade Brasileira de Química, 2016-07)
The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, ...
Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
(Springer, 2017-09)
A series of tetrahydroisoquinolines functionalized with carbamates is reported here as highly selective ligands on the dopamine D2 receptor. These compounds were selected by means of a molecular modeling study. The studies ...