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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 ...
Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones
(MDPI AG, POSTFACH, 2014)
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)
Hydrogen bond and the resonance effect on the formamide-water complexes
(WILEY-BLACKWELLMALDEN, 2013-08-02)
The interaction of formamide and the two transition states of its amide group rotation with one, two, or three water molecules was studied in vacuum. Great differences between the electronic structure of formamide in its ...