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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. November 2003, Volume 2, Number 11, 723-731

Ab initio and Density Functional Studies on Cyclopropanone Complexes with HF and HCl
Nobuaki Tanaka, Yoshitaka Urashima, Hiromasa Nishikiori, and Tsuneo Fujii
Internet Electron. J. Mol. Des. 2003, 2, 723-731

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Abstract:
Hydrogen bonding is an active topic of considerable interest. Hydrogen bonds play an important role in reactivity and chemical properties. Cyclopropanone possesses two possible sites for the hydrogen-bond formation, that is, a carbonyl group and a pseudo π C-C bond. How does the carbonyl substitution of cyclopropane affect the complex formation? The MP2 and B3LYP calculations are carried out for the geometry optimization and following frequency analysis of cyclopropanone complexes with HF and HCl. The cyclopropane-hydrogen halide complexes are also studied for comparison. Two stable conformers have been found: (I) the hydrogen-bond complex with a C=O···HX (X = F, Cl) interaction and (II) the C2v complex where a HX molecule interacts perpendicularly with a C-C bond of cyclopropanone. The complex I is calculated to be more stable than the complex II. In complex I contacting H-X and C=O bonds are lengthened. In complex II a contacting H-X bond is lengthened while a C=O bond is shortened. Natural bond orbital analysis revealed intermolecular charge transfers occur followed by intramolecular charge rearrangement. Large contributions from the nO to the σ*H-X in complex I and from the contacting σC-C to the σ*H-X in complex II are found.

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