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Theoretical study of IR spectra of paraphenylenediamine

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Author
Akalın, Elif
Akyüz, Sevim
Type
Article
Date
2000-02
Language
en_US
Metadata
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Abstract
Normal coordinate analysis of the paraphenylenediamine (1,4-diaminobenzene, PPD) molecule has been carried out and complete interpretation of the vibrational spectrum is given for both trans and cis isomers. The reliable force field and electro-optical parameters of PPD have been determined by refinement in order to fit the experimental wavenumbers and intensities of PPD molecule. The initial force field parameters of PPD were refined from the corresponding parameters of aniline molecule. The initial values of bond dipole moments of the molecule were calculated by MINDO/3 method. The combination of the calculated IR spectra of trans and cis isomers of PPD is found to reproduce the experimental IR spectrum of solid PPD, satisfactorily, indicating that PPD exists as a mixture of both conformations.
Subject
Normal coordinate analysis
Paraphenylenediamine
Diaminobenzene
IR spectrum
Force field and electro-optical parameters
URI
https://doi.org/10.1016/S0924-2031(99)00057-0
https://hdl.handle.net/11413/2586
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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