An ab initio quantum-chemical study of the compounds HC≡CXCH3 (X = O, S, Se)

Autor:	M. B. Chura, E. G. Kapustin, V. M. Bzhezovskii, Yu. G. Shermolovich
Rok vydání:	2004
Předmět:	Quantum chemical Electronegativity Electron pair Crystallography Molecular geometry Atomic orbital Computational chemistry Chemistry Heteroatom Ab initio General Chemistry Triple bond
Zdroj:	Russian Journal of General Chemistry. 74:1697-1701
ISSN:	1608-3350 1070-3632
DOI:	10.1007/s11176-005-0085-5
Popis:	The compounds HC≡CXMe (X = O, S, Se) were studied by the MP2(full)/6-31G* ab initio method using the method of natural bond orbitals. The parameters of the molecular geometry were obtained. The electron density distribution in these compounds is determined to a greater extent by the electronegativity of atoms X, than by conjugation of the lone electron pairs of the heteroatoms with the triple bond.
Databáze:	OpenAIRE
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