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Structure and Vibrational Spectra of Benzidine

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Author
Akalın, Elif
Akyüz, Sevim
Type
Article
Date
2003-06-01
Language
en_US
Metadata
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Abstract
The geometry and vibrational spectrum of benzidine have been computed by ab initio calculations using the DFT/B3LYP method with 6-31+G(d,p) basis set. In the most stable geometry, the dihedral angle between the two phenyl rings was found to be around 38°. Calculated wavenumbers were scaled by a single factor 0.965 to approximately correct for vibrational anharmonicity as well as for overestimation of the force constants. Normal coordinate analysis of benzidine and some of its deuterated derivatives have also been performed in valance force field approximation in order to demonstrate the transferability of the force field of aniline. Good agreements between the two different calculation results (ab initio and force field refinement methods) and between the calculated and observed values are found.
Subject
Benzidine
Wavenumbers
Ab Initio Calculations
Normal Coordinate Analysis
URI
https://doi.org/10.1016/S0022-2860(02)00680-4
https://hdl.handle.net/11413/2601
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  • Makaleler / Articles [293]

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İstanbul Kültür University

Hakkında |Politika | Kütüphane | İletişim | Send Feedback | Admin

Istanbul Kültür University, Ataköy Campus E5 Karayolu Üzeri Bakırköy 34158, İstanbul / TURKEY
Copyright © İstanbul Kültür University

Creative Commons Lisansı
IKU Institutional Repository, Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

Designed by  UNIREPOS