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Theoretical study of the vibrational spectra of 2-chloropyridine metal complexes. I. Calculation and analysis of the IR spectrum of 2-chloropyridine

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Author
Bakiler, Meriç
Maslov, I. V.
Akyüz, Sevim
Type
Article
Date
1999-01-19
Language
en_US
Metadata
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Abstract
The force field and the electrooptical parameters of 2-chloropyridine were determined by the refinement of the corresponding parameters of the pyridine molecule, for further use in the metal complexes study. During the refinement procedure, the results of semiempirical (MNDO) and ab initio (4-31G*) calculations were taken into account. Approximate normal coordinate analysis was performed on the basis of different theoretical calculations. Theoretical results predict significant mixing of the ring and CH modes. Nevertheless, there is qualitative agreement between normal mode assignments made upon quantum chemical calculations, force field refinement results and results based on earlier experimental information. Calculation of the IR intensities serves as an additional check of the force field quality. The interpretation of the IR intensities and contribution of various parts of the molecule to the total IR spectra is given.
Subject
2-chloropyridine
IR spectrum
Force field refinement
URI
https://doi.org/10.1016/S0022-2860(98)00491-8
https://hdl.handle.net/11413/2581
Collections
  • 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