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A standard local coordinate system for multipole refinements of the estrogen core structure
Author(s) -
Kirschbaum Kristin,
Poomani Kumaradhas,
Parrish Damon A.,
Pinkerton A. Alan,
Zhurova Elizabeth
Publication year - 2003
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889803017825
Subject(s) - multipole expansion , valence (chemistry) , elliptic coordinate system , chemistry , charge density , core charge , coordinate system , valence electron , atomic physics , computational chemistry , physics , electron , core electron , quantum mechanics , geometry , mathematics
A comparative charge density study on a series of estrogen derivatives has been initiated. The study utilizes the Hansen–Coppens atom‐centred multipole model to describe the valence electron density distribution. Direct comparison of the population parameters for each estrogen after the respective multipole refinements requires standardization of the atom‐centred local coordinate systems. Such a standard coordinate system for the common estrogen core is reported, taking advantage of the shape of those multipoles which have the spatial characteristics of sp 2 and sp 3 hybrid orbitals. Additionally, populating these principal multipoles at the beginning stage of the refinements improves the stability of these large highly correlated calculations.