Skip to main content
Article
Deprotonation Energy and Charge Redistribution in Excited States of Acetylene
The Journal of Physical Chemistry (1991)
  • V. Marundarajan
  • Steve Scheiner, Utah State University
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.

Keywords
  • deprotonation,
  • energy,
  • charge,
  • redistribution,
  • excited,
  • states,
  • acetylene
Disciplines
Publication Date
January 1, 1991
Publisher Statement

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

Publisher's PDF can be accessed through the remote link. May require fee or subscription.

Citation Information
Deprotonation Energy and Charge Redistribution in Excited States of Acetylene V. Marudarajan, S. Scheiner J. Phys. Chem. 1991 95, 10280-10284.