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|Title:||A quantum-chemical study on bi(1,2,3-triazole) molecule|
Ikizler, A. Aykut
|Abstract:||The conformational analysis of 4,4'-bi(1H-I ,2,3-triazole)A, 5,5'-bi (1H-1,2,3-triazole) B and 5,5'-bi (2H-1,2,3 -triazole) C tautomers of flexible bi(1,2,3-triazole) molecule containing various reaction centres has been performed by semiempirical methods AM1 and PM3. Furthermore, electronic properties of the tautomers and the effect of conformational changing on their electronic properties have also been investigated. In order to determine the orientation sites of proton attacks at the bitriazole system, molecular electrostatic potentials of the tautomers have been calculated. Conformations and electronic properties of the monoprotonated species of the tautomers have also been studied. Proton affinity of the tautomers has been calculated for different nitrogens, and possible protonation centres determined. Moreover, the complex formation ability of the tautomers with metal cations has been evaluated and discussed.|
|Appears in Collections:||IJC-B Vol.38B(04) [April 1999]|
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