Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods

Description:

This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.

Creator(s):
Creation Date: January 22, 1998
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 154
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Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas; University of Memphis

Creator (Author):
Saunders, Leah

University of Memphis

Creator (Author):
Sisterhen, Laura L.

University of Memphis

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, DC]
Date(s):
  • Creation: January 22, 1998
Description:

This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.

Degree:
Department: Chemistry
Note:

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 1998 American Chemical Society.

Note:

Abstract: A force field for vanadium-oxos was developed and tested with a variety of complexes with coordination numbers of 5 or 6 and formal oxidations states of +4 or +5 on the metal. Similarly, a semiempirical quantum mechanical method for transition metals was extended to vanadium. In this research soft and hard ligands were studied, as were ligands coordinated through single, multiple, and dative bonds. Despite the diversity of vanadium coordination chemistry, generally good modeling is achieved in a fraction of the time with less computational resources using molecular mechanics and semiempirical quantum mechanics. The L₄V⁴⁺O and L₅V⁵⁺O groups were emphasized given their prevalence and importance. In general, the predictive ability was superior for the former structural motif. The combination of molecular mechanics and semiempirical quantum calculations provide an effective and efficient tool for analysis of the steric and electronic energy differences between isomers.

Physical Description:

8 p.

Language(s):
Subject(s):
Keyword(s): molecular modeling | vanadium-oxos | transition metals | quantum mechanics
Source: Journal of Physical Chemistry A, 1998, Washington DC: American Chemical Society, pp. 997-1004
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/jp972827u |
  • ARK: ark:/67531/metadc107804
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Physical Chemistry A
Volume: 102
Issue: 6
Page Start: 997
Page End: 1004
Peer Reviewed: Yes