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FT-IR and Raman Spectroscopic And DFT Theoretical Investigations On Zn(II) Halide Complexes Of 2-Aminopyrimidine

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Author
Akalın, Elif
Akyüz, Sevim
Type
Article
Date
2010-03-26
Language
en_US
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Abstract
In this study the vibrational spectra of monomeric Zn(L)(2)X(2) (X = Cl and Br; L = C(4)H(5)N(3) = 2APM, 2-aminopyrimidine) compounds are reported and discussed. Full assignment of the spectra is presented and the analysis of the experimental data is supported by DFT calculations performed with B3LYP functional and the 6-311++G(d,p) basis set. The FT-IR (400-4000 cm(-1)) and Raman (100-3200 cm(-1)) spectra of compounds are recorded and compared with that of the calculated spectra. Anharmonic corrections to the harmonic wavenumbers are done with the same method and level of theory. The coordination effects on vibrational wavenumbers of 2APM are discussed in detail by comparing the spectra of free and coordinated 2APMs. The geometry optimization of [Zn(L)(2)X(2)] calculated using the DFT/B3LYP method with a 6-311++G(d,p) basis set yields a slightly distorted tetrahedral environment around Zn ion and compound reveals the C2 symmetry. The 2APM ligand is coordinated to Zn atom via ring nitrogen atom as monodentate ligand. The computed C-N bond length in Zn(2APM)(2)Br(2) complex is found to be slightly longer than the corresponding bond length in Zn(2APM)(2)Cl(2) complex. (C) 2010 Elsevier B.V. All rights reserved.
Subject
2-Aminopyrimidine complexes
Zn(2APM)(2)Br(2)
Zn(2APM)(2)Cl(2)
Density functional theory
Anharmonic wavenumbers
Infrared spectrum
Raman spectrum
thermochemistry
pyrimidine
spectra
Yoğunluk fonksiyonel teorisi
harmonik olmayan dalgasayıları
Kızıl Ötesi spektrum
Raman tayfı
termokimya
URI
http://hdl.handle.net/11413/1307
Collections
  • Makaleler / Articles [293]
  • Scopus Publications [724]
  • WoS Publications [1016]

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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