A theoretical study on the reaction mechanism of a squarylium derivative

Authors
Li, LC Ren, Y Xie, MG Liu, YM Tian, AM
Citation
Lc. Li et al., A theoretical study on the reaction mechanism of a squarylium derivative, ACT CHIM S, 57(1), 1999, pp. 117-120
Citations number
12
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
05677351 → ACNP
Volume
57
Issue
1
Year of publication
1999
Pages
117 - 120
Database
ISI
SICI code
0567-7351(1999)57:1<117:ATSOTR>2.0.ZU;2-M
Abstract
PM3 method has been used to study the reaction mechanism of a newly synthes ized squarylium derivative,2- (N, N - dihydroxyethyl)amino - 4 - dimethyami nophenyl squarylium and to optimize the structures of reactant, products an d transition states. Calculation results have shown that the reaction with (N, N - dihydroxyethyl)amino, dimethyaminophenyl and squary produces ortho - product and para - product,and that para - product is easier to form.