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An ab initio. Molecular Orbital Study of the Nitromethyl Anion

Wai-Kee Li ; Department of Chemistry The Chinese University of Hong Kong Shatin, N. T., Hong Kong

Sažetak

The anion CH2N02“ has been studied with ab initio molecular orbital calculations. The structures of various CH2N02“ isomers and other related species have been determined by full geometry optimization at the Hartree-Fock level with the diffuse-function augmented basis sets 3—21+ G and 6—31+ G*. In addition, improved energy comparisons have been obtained at the MP3/6—31++G** level, and v.brational frequency analysis of the various species have been carried out in order to characterize the stationary points, as well as to determine the zero-point vibrational energies of these species.
The rotation around C-N bond for CH2N02" has been calculated to have a barrier of 128 kJ mol-1. The transition structure of this process is found to have Cs symmetry. In addtion, the electron affinity of CH2N02' is calculated to be 168 kJ mol"1, not in very good agreement with the experimental estimate. The C-proton and O-proton affinities of CH2N02~ have been calculated to be 1579 and 1512 kJ mol-1, respectively. The former is in very good agreement with the experimental result.

Ključne riječi

Hrčak ID:

137394

URI

https://hrcak.srce.hr/137394

Datum izdavanja:

10.8.1990.

Posjeta: 561 *