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Role of functional groups in linear regression analysis of molecular properties
Author(s) -
CortésGuzmán F.,
Bader R. F. W.
Publication year - 2004
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.702
Subject(s) - chemistry , transferability , additive function , atoms in molecules , linearity , molecule , group (periodic table) , computational chemistry , density functional theory , quantum , quantum mechanics , organic chemistry , statistics , mathematics , physics , mathematical analysis , logit
This paper contrasts the use of functional groups, coupled with the quantum theory of atoms in molecules (QTAIM), in expressing the results of linear fittings of molecular properties, as opposed to expressing the linearity in terms of the total number of electrons. The use of QTAIM brings to the fore the additivity and transferability of group properties. Copyright © 2004 John Wiley & Sons, Ltd.