Vibrational and conformational analysis of a model compound of pernigraniline N,N′ diphenyl-1,4-benzoquinonediimine

M. Boyer; C. H. Choi; M. Kertesz; M. Cochet; S. Quillard; S. Lefrant; G. Louarn

doi:10.1016/S0379-6779(98)00776-0

Vibrational and conformational analysis of a model compound of pernigraniline N,N′ diphenyl-1,4-benzoquinonediimine

M. Boyer, C. H. Choi, M. Kertesz, M. Cochet, S. Quillard, S. Lefrant, G. Louarn

Research output: Contribution to journal › Conference article › peer-review

3 Scopus citations

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.

Original language	English
Pages (from-to)	784
Number of pages	1
Journal	Synthetic Metals
Volume	101
Issue number	1
DOIs	https://doi.org/10.1016/S0379-6779(98)00776-0
State	Published - May 1999
Event	Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier Duration: 12 Jul 1998 → 18 Jul 1998

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title = "Vibrational and conformational analysis of a model compound of pernigraniline N,N′ diphenyl-1,4-benzoquinonediimine",

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.",

author = "M. Boyer and Choi, {C. H.} and M. Kertesz and M. Cochet and S. Quillard and S. Lefrant and G. Louarn",

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TY - JOUR

T1 - Vibrational and conformational analysis of a model compound of pernigraniline N,N′ diphenyl-1,4-benzoquinonediimine

AU - Boyer, M.

AU - Choi, C. H.

AU - Kertesz, M.

AU - Cochet, M.

AU - Quillard, S.

AU - Lefrant, S.

AU - Louarn, G.

PY - 1999/5

Y1 - 1999/5

N2 - 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.

AB - 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.

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U2 - 10.1016/S0379-6779(98)00776-0

DO - 10.1016/S0379-6779(98)00776-0

M3 - Conference article

AN - SCOPUS:0345580740

SN - 0379-6779

VL - 101

SP - 784

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1

T2 - Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98)

Y2 - 12 July 1998 through 18 July 1998

ER -

Vibrational and conformational analysis of a model compound of pernigraniline N,N′ diphenyl-1,4-benzoquinonediimine

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