W. Shen, G. Nyberg
Nov 4, 1992
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Influential Citations
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Journal
Journal of Electron Spectroscopy and Related Phenomena
Abstract
Abstract 1,3-Propanedithiol and 1,2-benzenedithiol were studied by means of He(I) ultraviolet photoelectron spectroscopy and ab initio molecular orbital calculations. For both molecules the spectral changes caused by the second SH group are largely confined to the lower binding energy bands, with the hydrocarbon orbitals of greater binding energies being little affected by the introduction of the second substitutent. The calculated eigenvalues show poorer numerical agreement with the experimental ionization energies than do those of the monothiols, and correlations with the latter were carried out to assist the spectral-band assignments. Geometry optimization of 1,3-propanedithiol indicates that the C2v conformer (with the carbon-sulfur skeleton being trans,trans) is the most stable one.