Nonempirical quantum-chemical study of the effect of substituents on the conformational stability of 3-substituted diaziridines

Autor:	A. S. Popov, A. Yu. Shibaev, G. V. Shustov, Yu. V. Puzanov
Rok vydání:	1991
Předmět:	Quantum chemical Hydrogen chemistry Atomic orbital Computational chemistry chemistry.chemical_element General Chemistry Conformational stability Conformational isomerism Basis set Steric repulsion
Zdroj:	Theoretical and Experimental Chemistry. 27:399-402
ISSN:	1573-935X 0040-5760
DOI:	10.1007/bf01372515
Popis:	A full optimization of the geometry of 3-monosubstituted diaziridines with a range of substituents was made within the scope of the nonempirical form of the Hartree-Fock method using the 3-21G basis set. It was shown that the main factors affecting the destabilization of the 1,2-cis conformers are the interaction of the nN orbitals and the steric repulsion of the hydrogen atoms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dfa119b8c1a0f146c9df4eda9fa54521 https://doi.org/10.1007/bf01372515 Zobrazit plný text záznamu Full text from SpringerLink