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Title: AM1 study on the conformations of thiazolylazo dyes 2-[2-(6-methylbenzothiazolyl) azo]-5-dimethylaminobenzoic acid and 2-[2-(6-methylbenzothiazolyl) azo]-5-diethylaminobenzoic acid
Authors: Fan, Xuezhong
Zhu, Chunhua
Gongh, Xuedong
Xiaoh, Heming
Issue Date: Mar-1999
Publisher: NISCAIR-CSIR, India
Abstract: The geometries and electronic structures of 2- [2-(6-methylbenzothiazolyl)azo]-5-dimethylaminobenzoic acid (6-Me-BTAMB) and 2-[2-(6-methylbenzothiazolyl)azo]-5-diethylaminobenzoic acid (6-Me-BTAEB) have been fully optimized and calculated by semiempirical molecular orbital AM1 method. The mechanism of protonation for nitrogen atoms in 6-Me-BTAMB or 6-Me-BTAEB has been studied by comparison of net charges on nitrogen atoms in the different positions of the molecules.
Page(s): 267-270
Appears in Collections:IJC-A Vol.38A(03) [March 1999]

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