The electronegativity equalization method II: Applicability of different atomic charge schemes

被引：111

作者：

Bultinck, P

Langenaeker, W

Lahorte, P

De Proft, F

Geerlings, P

Van Alsenoy, C

Tollenaere, JP

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

[2] Johnson & Johnson Pharmaceut Res & Dev, Mol Design & Chemoinformat, B-2340 Beerse, Belgium

[3] European Patent Off, D-80335 Munich, Germany

[4] Free Univ Brussels, Eenheid Algemene Chem, ALGC, B-1050 Brussels, Belgium

[5] Univ Antwerp, Dept Chem, B-2610 Antwerp, Belgium

[6] Univ Utrecht, Dept Med Chem, Utrecht Inst Pharmaceut Sci, NL-3508 TB Utrecht, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 34期

关键词：

D O I：

10.1021/jp020547v

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The amenability of different schemes for the calculation of atomic charges in the electronegativity equalization method (EEM) is investigated. To that end, a large training set of molecules was composed, comprising H, C, N, O, and F, covering a wide range of medicinal chemistry. Geometries are calculated at the B3LYP/6-31G* level. Atomic charges are calculated using five different methods, belonging to different types of population analysis. Effective electronegativities and hardness values are calibrated from the different quantum chemically calculated atomic charges. The resulting quality of EEM charges is investigated for the different types of atomic charge calculation methods. EEM-derived Mulliken and NPA charges are in good agreement with the ab initio values, electrostatic potential derived, and Hirshfeld charges show no good agreement.

引用

页码：7895 / 7901

页数：7

共 21 条

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