An efficient fluctuating charge model for transition metal complexes. Issue 18 (22nd April 2013)

• Record Type: Journal Article
• Authors: Comba, Peter; Martin, Bodo; Sanyal, Avik
• Is Part Of: Journal of computational chemistry. Volume 34:Issue 18(2013)
• Page Start: 1598
• Page End: 1608
• Publication Date: 2013-04-22
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23297
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>A fluctuating charge model for transition metal complexes, based on the Hirshfeld partitioning scheme, spectroscopic energy data from the NIST Atomic Spectroscopy Database and the electronegativity equalization approach, has been developed and parameterized for organic ligands and their high‐ and low‐spin Fe^II and Fe^III, low‐spin Co^III and Cu^II complexes, using atom types defined in the Momec force field. Based on large training sets comprising a variety of transition metal complexes, a general parameter set has been developed and independently validated which allows the efficient computation of geometry‐dependent charge distributions in the field of transition metal coordination compounds. © 2013 Wiley Periodicals, Inc.</p> </abstract>