Quantum-chemical investigation of some features of the interconversions of the gossypol molecule

Autor:	M. A. Ashirmatov, N. D. Abdullaev
Rok vydání:	1996
Předmět:	Hydrogen bond Chemical shift Plant Science General Chemistry Electron Tautomer General Biochemistry Genetics and Molecular Biology chemistry.chemical_compound chemistry Gossypol Computational chemistry Linear combination of atomic orbitals Intramolecular force Molecule
Zdroj:	Chemistry of Natural Compounds. 32:513-522
ISSN:	1573-8388 0009-3130
DOI:	10.1007/bf01372602
Popis:	The electron conformations and tautomeric transformations of the gossypol molecule have been investigated by the MO LCAO method in the AMI approximation. On the basis of an analysis of the electronic structures of 24 model molecules, each forming, as it were, a component part of gossypol, the role of dynamic intramolecular processes in its tautomeric interconversions has been elucidated. The exceptional role of intramolecular hydrogen bonds in the formation of the electron patterns in different structural forms has been shown. The correlation of the dependence of the chemical shifts of the13C nuclei on the electron density distribution in the structural forms of gossypol has been studied.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::829221ee9b9f9fca0acdb03b02333e44 https://doi.org/10.1007/bf01372602 Zobrazit plný text záznamu Full text from SpringerLink