Deprotonation Energy and Charge Redistribution in Excited States of Acetylene

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry

Publication Date

1991

Publisher

American Chemical Society

Volume

95

Issue

25

First Page

10280

Last Page

10284

Abstract

UHF and UMP3 level calculations with a 6-31+G** basis set are used to investigate the ground and first few excited electronic states of HCCH and its deprotonated anion, HCC-. All excited states are found to adopt a bent geometry, some cis and some trans in the case of HCCH. The deprotonation energies of these excited states do not differ much from that of the ground state. The bending of the molecule leads to a transfer of electron density from C to H when an electron is deposited into the lower A* virtual MO. This trend is surprisingly invariant with respect to the particular excited state.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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