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Análise conformacional e das interações eletrônicas de algumas 2-acetamido-3-metil-3-nitrososulfanil-N-arilbutanamidas: S-nitrosotióis com potencial atividade biológica
(Universidade Federal de São Paulo (UNIFESP), 2012-02-29)
We carried out a conformational study on the S-nitrosothiols (R-SNO), 2-acetamido-3-methyl-3-(nitrososulfanyl)-N-arylbutanamides and their thiol precursors 2-acetamido-3-mercapto-3-methyl-N-arylbutanamides. The lowest ...
Stereoelectronic interactions and molecular properties: An NBO-based study of uracil
(American Chemical Society, 2003-07)
The contributions of stereoelectronic interactions to several molecular properties are used to analyze the propagation of information between different parts of the uracil molecule with a method that is based on the natural ...
Assessing parameter suitability for the strength evaluation of intramolecular resonance assisted hydrogen bonding in O-carbonyl hydroquinones
(MDPI AG, 2019)
© 2019 by the authors.Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active ...
A DFT study on the efficacy of linking agents (Sulfur and Nitrogen) to connect Trans-azobenzene Sandwiched between two Gold Electrodes
(Croatian Chemical Society, 2021)
A DFT study on the efficacy of linking agents (Sulfur and Nitrogen) to connect Trans-azobenzene Sandwiched between two Gold Electrodes
(Croatian Chemical Society, 2021)
Intra- and intermolecular hydrogen bonding and conformation in 1-acyl thioureas: An experimental and theoretical approach on 1-(2-chlorobenzoyl)thiourea
(Pergamon-Elsevier Science Ltd, 2015-05)
The vibrational analysis (FT-IR and FT-Raman) for the new 1-(2-chlorobenzoyl)thiourea species suggests that strong intramolecular interactions affect the conformational properties. The X-ray structure determination ...