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

Galvão, DS and Soos, ZG and Ramasesha, S and Etemad, S (1993) A parametric method 3 (PM3) study of trans‐stilbene. In: Journal of Chemical Physics, 98 (4). pp. 3016-3021.

PDF Method.pdf - Published Version Restricted to Registered users only Download (489kB) | Request a copy

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:	Journal Article
Publication:	Journal of Chemical Physics
Publisher:	American Institute of Physics
Additional Information:	Copyright of this article belongs to American Institute of Physics.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	31 Jan 2011 08:27
Last Modified:	31 Jan 2011 08:27
URI:	http://eprints.iisc.ac.in/id/eprint/35322

Actions (login required)

View Item