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Approximate transferability in alkanenitriles
Author(s) -
López Jos Luis,
Mandado Marcos,
Graña Ana M.,
Mosquera Ricardo A.
Publication year - 2001
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/qua.1624
Subject(s) - transferability , methylene , chemistry , ab initio , series (stratigraphy) , computational chemistry , molecule , methyl group , ab initio quantum chemistry methods , group (periodic table) , crystallography , mathematics , organic chemistry , statistics , paleontology , logit , biology
The atomic and bond properties of a series of alkanenitriles were calculated in order to analyze the transferability of the CN, methyl, and methylene groups. The calculations were carried out using the atoms in molecules (AIM) theory on RHF/6‐31++G**// RHF/6‐31G** wave functions obtained for compounds CN–R (R ranging from H to C 11 H 23 ). Linear correlations between L (Ω) and N (Ω) were used to establish N(CH 2 ) and N(CH 3 ) nearly transferable values. Average values and maximum differences to the mean value of several properties were used for classifying the CN group. It shows a transferable behavior along the CN–R series for R>Et. The methyl group presents specific properties when R