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


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Article Info

DATE

2004-11

AUTHORS

V. M. Bzhezovskii, E. G. Kapustin, M. B. Chura, Yu. G. Shermolovich

ABSTRACT

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. More... »

PAGES

1697-1701

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11176-005-0085-5

DOI

http://dx.doi.org/10.1007/s11176-005-0085-5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1044145717


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