• Home
  • About
  • Policies
  • Contact
    • Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
Advanced Search
View Item 
  •   Home
  • Fen Edebiyat Fakültesi / Faculty of Letters and Sciences
  • Fizik / Physics
  • Makaleler / Articles
  • View Item
  •   Home
  • Fen Edebiyat Fakültesi / Faculty of Letters and Sciences
  • Fizik / Physics
  • Makaleler / Articles
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Vibrational Analysis and Quantum Chemical Calculations of 2,2′-Bipyridine Zinc(II) Halide Complexes

Thumbnail
Author
Özel, Ayşen E.
Kecel Gündüz, Serda
Akyüz, Sevim
Type
Article
Date
2007-05-27
Language
en_US
Metadata
Show full item record
Abstract
In this study the molecular structure and vibrational spectra of Zn(2,2′-bipyridine)X2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2′-bipyridine were carried out with the Gaussian03 program package by using Hartree–Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2′-bipyridine were determined.
Subject
Ab Initio Calculations
Hartree–Fock
DFT
Bipyridine
Halide Complexes
Vibrational Frequencies
URI
https://doi.org/10.1016/j.molstruc.2006.12.045
https://hdl.handle.net/11413/2614
Collections
  • Makaleler / Articles [293]

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

İKU Kütüphane


Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeLanguageBy PublisherRightsPubmedScopusWoSThis CollectionBy Issue DateAuthorsTitlesSubjectsTypeLanguageBy PublisherRightsPubmedScopusWoS

My Account

Login

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