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Structural and conformational analysis of 1,2-bis(benzotriazol-1-yl)ethane

✍ Scribed by Baozong Li; Junhui Zhou; Yanfen Peng; Baolong Li; Yong Zhang

Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
150 KB
Volume
707
Category
Article
ISSN
0022-2860

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✦ Synopsis

The compound 1,2-bis(benzotriazol-1-yl)ethane (BBTA) was prepared and its structure was determined by X-ray analysis. The compound crystallizes in monoclinic space group P2 1 /c with aZ7.526(2) A ˚, bZ10.836(2) A ˚, cZ8.412(2) A ˚, bZ116.629(5)8, VZ613.2(3) A ˚3, ZZ2, and DZ1.431 Mg/m 3 . The structure was solved by direct methods and refined to RZ0.0537 and wR 2 Z0.1302 by full matrix anisotropic least-squares methods. The molecular geometry of the anti-BBTA in the ground state has been calculated using the restricted Hartree-Fock and density functional method (B3LYP) with 6-31G * basis set. The optimized geometric bond lengths and bond angles obtained by using B3LYP/6-31G * are better agreement with the experimental values than those by using RHF/6-31G * . The conformers located at minima by RHF/STO-3G calculation were re-optimized by using B3LYP/6-31G * method. Two anti conformations (A(1) and A(2)) and two gauche conformations (G(1) and G(2)) were obtained. The B3LYP/6-31G * relative energies for A(1), A(2), G(1) and G(2) conformers are 0.00, 1.09, 1.52 and 2.07 kcal/mol, respectively. In addition, a qualitative estimation of the chemical behaviors of the stable conformers has been investigated by analyzing charges of the nitrogen atoms in the benzotriazole ring.

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