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Theoretical study on second‐order nonlinear optical properties of spin crossover Fe(III) phenolate‐pyridyl Schiff base complexes
Author(s) -
Zhao HaiBo,
Sun ShiLing,
Qiu YongQing,
Liu ChunGuang,
Su ZhongMin
Publication year - 2009
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.22373
Subject(s) - chemistry , nonlinear optical , density functional theory , schiff base , acentric factor , metal , acceptor , ab initio , computational chemistry , crystallography , nonlinear system , organic chemistry , physics , condensed matter physics , quantum mechanics
The density functional and ab initio theory were used to investigate the second‐order nonlinear optical (NLO) properties of Schiff base ligands, open‐shell Fe(III), and closed‐shell Ni(II) complexes. The effect of the metal center in complexes is thus manifold: it templates the formation of acentric structures, imparts high thermal stability to the chelate ring, and display higher second‐order NLO response than their ligands. The second‐order NLO response of metal complexes are intensively sensitive to the exchange donor/acceptor because the differences of the extent of charge separation and the intraligand charge transfer processes. Thus, substituted metal complexes could realize “switches on” the second‐order NLO response by exchange donor/acceptor. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010