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Molecular Electrostatic Potentials from Invariom Point Charges
Author(s) -
Wandtke Claudia M.,
Lübben Jens,
Dittrich Birger
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600213
Subject(s) - chemical physics , point (geometry) , electrostatics , chemistry , computational chemistry , nanotechnology , statistical physics , materials science , physics , mathematics , geometry
A set of look‐up point charges for generating molecular electrostatic potentials is provided. The set relies on atom classification of the invariom database, which has already been applied to assign aspherical scattering factors in single‐crystal X‐ray diffraction. The focus of the investigation is on improving the accuracy of electrostatic potentials calculated by using tabulated point charges. In this respect, the performance of invariom point charges is compared with 1) those from a restrained fit to the electrostatic potential directly following quantum‐chemical DFT computations, 2) semi‐empirical AM1‐bcc charges, and 3) conceptually similar TPACM4 look‐up charges. Invariom classification gives charges that perform better than those from TPACM4, although tabulated charges remain inferior to those from molecule‐specific computations. Point‐charge electrostatic potentials also agree favorably with those from charge‐density studies on the basis of X‐ray experiments, without requiring the considerable effort of the latter.