Title of article :
Vibrational and conformational analysis of a model compound of pernigraniline N,N′ diphenyl-1,4-benzoquinonediimine
Author/Authors :
Boyer، نويسنده , , M. and Choi، نويسنده , , C.H. and Kertesz، نويسنده , , M. and Cochet، نويسنده , , M. and Quillard، نويسنده , , S. and Lefrant، نويسنده , , S. and Louarn، نويسنده , , G.، نويسنده ,
Abstract :
Calculations based on scaled quantum mechanical method (B3LYP/6-31G*) were performed on a prototype unit of pernigraniline (PB), N, N′ diphenyl-1,4-benzoquinonediimine (B2Q1). Models with trans (E) and cis (Z), both in planar and non-planar configurations were used. The calculated infrared and Raman spectra were compared with experiments. The results, especially in the 200–600 cm−1 frequency range show that B2Q1 has a trans configuration with significant non planarity.
