Comparative Analysis of the Performance of Commonly Available Density Functionals in the Determination of Geometrical Parameters for Zinc Complexes

• Type: Another Publication in an International Scientific Journal
• Date: 2009

Authors

Sergio F Sousa (Author) FCUP; Emanuela S Carvalho (Author) Other; Diana M Ferreira (Author) Other; Isabel S Tavares (Author) Other; Pedro A Fernandes (Author) FCUP; Maria Joao Ramos (Author) FCUP; Jose A N F Gomes (Author) FCUP

Journal

Title: Journal of Computational Chemistry

Vol. 30

Pages: 2752-2763

ISSN: 0192-8651

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 46 Citations

Scopus - 49 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-003-DHV

DOI: 10.1002/jcc.21304

Abstract (EN): A set of 44 Zinc-ligand bond-lengths and of 60 ligand-metal-ligand bond angles from 10 diverse transition-metal complexes, representative of the coordination spheres of typical biological Zn systems, were used to evaluate the performance of a total of IS commonly available density functionals in geometry determination. Five different basis sets were considered for each density functional, namely two all-electron basis sets (a double-zeta and triple-zeta formulation) and three basis sets including popular types of effective-core potentials: Los Alamos, Steven-Basch-Krauss, and Stuttgart-Dresden. The results show that there are presently several better alternatives to the popular B3LYP density functional for the determination of Zn-ligand bond-lengths and angles. BB1K, MPWB1K, MPW1K, B97-2 and TPSS are suggested as the strongest alternatives for this effect presently available in most Computational chemistry software packages. In addition, the results show that the use of effective-core potentials (in particular Stuttgart-Dresden) has a very limited impact, in terms of accuracy, in the determination of metal-ligand bond-lengths and angles in Zinc-complexes, and is a good and safe alternative to the use of an all-electron basis set such as 6-31G(d) or 6-311G(d,p). (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2752-2763, 2009

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 12