A parametric method 3 (PM3) study of trans-stilbene

Galvão, D. S. ; Soos, Z. G. ; Ramasesha, S. ; Etemad, S. (1993) A parametric method 3 (PM3) study of trans-stilbene Journal of Chemical Physics, 98 (4). pp. 3016-3021. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v98/i4/p3016_...

Related URL: http://dx.doi.org/10.1063/1.464128

Abstract

We report a comparative modified neglect of diatomic overlap (MNDO), Austin method one (AM1), and parametric method 3 (PM3) study of trans-stilbene (tS) in its ground, excited (singlet and triplet), and ionic (positive and negative polarons and bipolarons) states. We have also calculated the barrier for ring rotation about the backbone single bond. Our results show that PM3 geometries are superior to MNDO and AM1, at least for tS. PM3 predicts, in contrast with MNDO, AM1 and even ab initio 3-21G, a coplanar structure for tS, in accordance with recent experimental data. Singlet and triplet energies obtained from heats of formation are in surprisingly good agreement with experimental data.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:39465
Deposited On:13 May 2011 05:23
Last Modified:13 May 2011 05:23

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