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Vibrational Spectroscopic Investigation Of Free And Coordinated 5-Aminoquinoline: The IR, Raman And DFT Studies

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Author
Özel, Ayşen E.
Çelik, Sefa
Akyüz, Sevim
Type
Article
Date
2009-04-30
Language
en_US
Metadata
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Abstract
Combined experimental and computational vibrational spectra of 5-aminoquinoline (5-AQ) and its zinc chloride complex {Zn(5-AQ)(2)Cl-2}, together with the computational results of 5-AQ interacting with H2O through the ring nitrogen {5-AQ center dot H2O} have been reported. The geometry of the free 5-AQ were optimized using DFT method at B3LYP/6-31G(d,p) and 6-31++G(d,p) levels of theory. Coordinated 5-AQ molecules: {5-AQ center dot H2O} and {Zn(5-AQ)(2)Cl-2} were optimized using DFT/B3LYP/6-31G(d,p) level of theory. Harmonic and anharmonic vibrational frequencies and infrared intensities were calculated at the same level of theory. The fundamental vibrational modes were characterised depending on their total energy distribution (TED%). Coordination effects on 5-AQ vibrational frequencies were investigated. (C) 2009 Elsevier B.V. All rights reserved.
Subject
Ab Initio Calculations
DFT
Aminoquinolin
IR and Raman Spectra
Vibrational Frequencies
Zn Halide Complex
Density-Functional Theory
Ft-Raman
Complexes
Molecule
Spectra
Titreşim Frekansları
Zn Halojenür Kompleksi
Yoğunluk Fonksiyonel Teorisi
Kompleksler
Molekül
Spektrumlar
URI
http://hdl.handle.net/11413/1257
Collections
  • Makaleler / Articles [293]
  • Scopus Publications [724]
  • WoS Publications [1016]

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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