Ab initio quantum-chemical calculations of interactions of ions and hydrides of alkali metals with C3H6 and C4H8 molecules View Full Text


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Article Info

DATE

1996-07

AUTHORS

A. A. Ovchinnikov, K. V. Bozhenko

ABSTRACT

Calculations of the C3H6 · LiH, C4H8 · M+, and C4H8 · MH systems and of C2H2 · MH complexes (M = Li or Na) were carried out by the unrestricted Hartree-Fock-Roothaan (UHF) method with partial optimization of the geometry using fixed geometric parameters of the C3H6 and C4H8 molecules. The standard 3-21G and 6-31G* basis sets were used. Unlike the C3H6 · LiH structure, the C4H8 · M+ and C4H8 · MH systems are typical complexes. It was found that the C4H8 · M+, C4H8 · MH, and C2H2 · MH complexes are similar in coordination of M+ ions and MH molecules by carbon atoms in spite of considerable differences in the interatomic distances (−1 A) between these atoms in the C4H8 and C2H2 molecules. The heats of formation (Q), which were calculated in the UHF/6-31G* approximation and using second- and fourth-order Möller-Plesset perturbation theory taking into account the electron correlation energy in the MP2/6-31G*. MP4(SDQ)/6-31G*, and MP4(SDTQ)/6-31G* approximations, satisfy the following relationships: Q(C2H3 · MH) < Q(C4H8 · MH) < Q(C4H8 · M+). It was observed that in going from Li to Na the corresponding values of Q tend to decrease. More... »

PAGES

1546-1550

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf01431784

DOI

http://dx.doi.org/10.1007/bf01431784

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1011087327


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