Structure and dynamics of 6-azacytidine by MNDO/H quantum-chemical method

Autor:	A.L Potyagaylo, Dmytro M. Hovorun, Ya. R. Mishchuk
Rok vydání:	2000
Předmět:	Hydrogen bond Chemistry Organic Chemistry Intermolecular force MNDO Analytical Chemistry Inorganic Chemistry Crystal Quantum chemical method Field energy Computational chemistry Intramolecular force Molecule Spectroscopy
Zdroj:	Journal of Molecular Structure. 552:283-289
ISSN:	0022-2860
Popis:	By means of MNDO/H quantum-chemical calculations the structural and dynamic properties of 6-azaCyd were shown to be determined by the co-operative net of intramolecular hydrogen bonds. The 6-azaCyd molecule was found to have four conformations. The variety of conformations is a special feature of 6-azaCyd, which is radically different from the Cyd molecule. It is caused by presence of N6 atom and its ability to form additional intramolecular H-bonds stabilising the new conformations. The conformation of the 6-azaCyd molecule depends on intermolecular interactions and surroundings: formation of intermolecular H-bonds in crystal affects the intramolecular H-bonds net and changes the molecule conformation toward the crystalline field energy minimisation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::45ad4d9824071ffbcf8735eae4d81372 https://doi.org/10.1016/s0022-2860(00)00492-0 Zobrazit plný text záznamu Full Text from ScienceDirect