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 ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
1
From page
784
To page
784
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.
Keywords
pemigraniline and quantum mechanical calculations , Model compounds
Journal title
Synthetic Metals
Serial Year
1999
Journal title
Synthetic Metals
Record number
2072380
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