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Symmetry measures of the electron density
Author(s) -
Casanova David,
Alemany Pere,
Alvarez Santiago
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21532
Subject(s) - reflection symmetry , symmetry (geometry) , octahedral symmetry , chemistry , point reflection , heteronuclear molecule , symmetry operation , molecule , computational chemistry , conformational isomerism , molecular symmetry , global symmetry , molecular physics , crystallography , quantum mechanics , physics , mathematics , symmetry breaking , spontaneous symmetry breaking , geometry , condensed matter physics , ion
In this communication we define electronic symmetry operation and symmetry group measures, eSOM and eSGM, respectively, develop the basic algorithms to obtain them, and give some examples of the possible applications of these new computational tools. These new symmetry measures based on the electron density have been tested in an analysis of (a) the inversion symmetry for heteronuclear diatomic molecules, for the eclipsed and staggered conformations of ethane and tetrafluoroethane, and for a series of octahedral sulfur halides; (b) the reflection symmetry of three different conformers of tetrafluoroethene; and (c) the loss of C 6 symmetry along the B 2u distortion mode of benzene and an analysis of rotational symmetry for different six‐member ring heterocycles. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010