Premium
Computational prediction of relative group polarizabilities
Author(s) -
Jin Ping,
Brinck Tore,
Murray Jane S.,
Politzer Peter
Publication year - 2003
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.10639
Subject(s) - chemistry , group (periodic table) , molecule , ionization energy , ionization , remainder , computational chemistry , quantum chemical , atomic physics , physics , ion , organic chemistry , mathematics , arithmetic
Earlier work has shown that molecular polarizabilities correlate well with the quantity V/ I S ,ave , where V is the volume of the molecule and I S ,ave is the average value of the local ionization energy on its surface. We now extend this to group polarizabilities; we computed V/ I S ,ave for four common chemical groups (NO 2 , CH 3 , NH 2 , and OH) in a variety of molecules. The transferabilities of I S ,ave , V , and V/ I S ,ave are examined, as well as the correlation between V/ I S ,ave and literature polarizabilities of CH 3 , NH 2 , and OH. This permits the value for NO 2 to be predicted (α = 2.77 Å 3 ). The dependence of I S ,ave , and therefore V/ I S ,ave , upon the remainder of the molecule is discussed. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003