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A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations
Author(s) -
De Silva S. A.,
Kasner M. L.,
Whitener M. A.,
Pathirana S. L.
Publication year - 2004
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.20240
Subject(s) - photoinduced electron transfer , fluorescence , ab initio , density functional theory , chemistry , basis set , molecular orbital , electron transfer , zinc , phase (matter) , computational chemistry , molecule , gas phase , molecular physics , physics , quantum mechanics , organic chemistry
Ab initio molecular orbital theory and density functional theory with the 6‐31G(d,p) basis set have been used to calculate the structural parameters of a fluorescent photoinduced electron transfer (PET) sensor for cations and its zinc complex. The optimized geometries are compared with the X‐ray crystal structures of N ‐(9‐anthracenylmethyl)– N ‐[(2‐pyridinyl)methyl]‐2‐pyridinemethanamine and [ N ‐(9‐anthracenylmethyl)‐ N ‐[(2‐pyridinyl‐κ N )methyl]‐2‐pyridinemethanamine‐κ N 1, κ N 2]dichlorozinc. Although the X‐ray studies are based on solid‐phase structures and the computational studies are based on gas‐phase structures, comparisons of the data show significant agreement between the two sets of geometric parameters. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004