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Correlation of organic diamagnetic susceptibility with structure via the integrated molecular transform
Author(s) -
King James W.,
Molnar Stephen P.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:5<635::aid-qua15>3.0.co;2-1
Subject(s) - diamagnetism , similarity (geometry) , chemistry , correlation , outlier , computational chemistry , series (stratigraphy) , physics , mathematics , statistics , quantum mechanics , computer science , artificial intelligence , geometry , magnetic field , image (mathematics) , paleontology , biology
The integrated molecular transform ( FT m ), a unitary structure index, has been successfully used for the correlation of 2‐ and 3‐dimensional structure representations with their physicochemical and pharmacological properties and in structure‐similarity studies. A recently introduced structure index, the normalized molecular moment ( M n ), has been used in similarity and limited physicochemical studies. In the present instance, both indices were calculated after MM2 structure‐optimization and used to correlate structure with organic diamagnetic susceptibility over a wide range of values. The FT m index also functioned as a data discriminator in this series of 72 compounds and excellent correlations were obtained both within principal data groups and within outlier groups; the M n index was a somewhat less precise model in this case. The results suggest a study of correlations within classical chemical structure divisions. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 635–645, 1997