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Substituent group effects on the NQR frequency of Cl in certain chloromethane derivatives
Author(s) -
Ramanamurti D. V.,
Venkatacharyulu P.,
Premaswarup D.
Publication year - 1979
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270121112
Subject(s) - substituent , chemistry , chlorobenzene , additive function , group (periodic table) , chloromethane , computational chemistry , medicinal chemistry , organic chemistry , mathematics , mathematical analysis , catalysis
An empirical method is suggested for estimating the NQR frequencies of substituted chloromethanes. The frequencies are given by the equation ν Cl = ν o + ∑ i m i , where the parameters m i are characteristic of the substituent groups, with additive properties in the case of multiple substitution for substituted chloromethanes. The calculations reveal that (i) as in chlorobenzenes, the effect of substituent groups on the NQR frequencies is additive to a first order of approximation, (ii)the effect is much larger in chloromethanes than in chlorobenzenes, (iii) the relative effects of different substituent groups are similar in the two sets, (iv) where there is more than one substituent group their mutual interaction is of the same order of magnitude as the crystal field effects.