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http://hdl.handle.net/1942/2699| Title: | Comparative study of the molecular structure of stilbene using molecular mechanics, Hartree-Fock, and density functional theories | Authors: | CLAES, Luc KWASNIEWSKI, Sergiusz DELEUZE, Michael FRANCOIS, Jean-Pierre |
Issue Date: | 2001 | Publisher: | ELSEVIER SCIENCE BV | Source: | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 549. p. 63-67 | Abstract: | The ground state geometry of trans-stilbene has been investigated using molecular mechanics, Hartree-Fock and density functional theories. The main goal of the present study is to evaluate the accuracy of the MM3 potential energy surfaces for this system. Overall, the MM3 force field provides geometries in reasonable agreement with those obtained at the B3LYP/6-31G** level, and describes reliably the cis-trans isomerization energy. (C) 2001 Elsevier Science BN. All rights reserved. | Notes: | Limburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium. | Keywords: | stilbene; molecular structure; isomerization energy; MM3; B3LYP | Document URI: | http://hdl.handle.net/1942/2699 | ISSN: | 0166-1280 | DOI: | 10.1016/S0166-1280(01)00496-1 | ISI #: | 000170684100009 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2002 |
| Appears in Collections: | Research publications |
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