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Attempts to calculate the electron affinity of acrylonitrile
Author(s) -
Maloteau M.,
Mosley D. H.,
Andre J. M.,
Delhalle J.,
Pickup B. T.
Publication year - 1992
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.560440851
Subject(s) - acrylonitrile , electron affinity (data page) , dipole , moment (physics) , chemistry , ab initio , electron , computational chemistry , molecule , electronic correlation , gas phase , physics , quantum mechanics , organic chemistry , copolymer , polymer
Gas phase acrylonitrile electron affinity has recently been estimated to be in the range 0.01 to 0.02 eV. In spite of a strong theoretical prediction on the existence of stable anions for molecules having dipole moments larger than the critical 1.625 D, it has not been possible to obtain a positive electron affinity for acrylonitrile (dipole moment = 3.9 D) by ab initio SCF and MP 2 calculations using 6–31G, 6–3IG*, 6–31+G(d), 6–31++G(d, p), and 6–311++G(2d,2p) bases. © 1992 John Wiley & Sons, Inc.