Scopus
YÖKSİS DOI Eşleşti
SJR Q2
Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · Ocak 2012
YÖKSİS Kayıtları
Experimental theoretical calculations of the vibrational spectra and conformational analysis of 2 4 di tert butylphenol
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy · 2012 SCI
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Makale Bilgileri
ISSN13861425
Yayın TarihiOcak 2012
Cilt / Sayfa85 · 198-209
Scopus ID2-s2.0-81155137803
Özet
In the present work, we reported a combined experimental and theoretical study on conformational stability, molecular structure and vibrational spectra of 2,4-di-tert-butylphenol (2,4-DTBP). The FT-IR (400-4000 cm -1) and FT-Raman spectra (50-3500 cm -1) of 2,4-DTBP were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2,4-DTBP in the ground-state have been calculated by using the density functional BLYP/B3LYP methods. The energy calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occurs within the molecule. Finally the calculation results were compared with measured infrared and Raman spectra of the title compound which showed good agreement with observed spectra. © 2011 Elsevier B.V. All rights reserved.
Yazarlar (4)
1
S. Kalaichelvan
2
N. Sundaraganesan
3
O. Dereli
4
Ulku Sayin
Anahtar Kelimeler
2,4-di-tert-butylphenol
Conformational stability
FT-IR
FT-Raman
HOMO-LUMO
Vibrational spectra
Kurumlar
A.A. Govt. Arts College
Namakkal India
Annamalai University
Chidambaram India
Selçuk Üniversitesi
Selçuklu Turkey
Scimago Dergi (ISSN Eşleşmesi)
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Q2
SJR Skoru0,664
H-Index169
YayıncıElsevier B.V.
ÜlkeNetherlands
Analytical Chemistry (Q2)
Atomic and Molecular Physics, and Optics (Q2)
Instrumentation (Q2)
Spectroscopy (Q2)
Metrikler
37
Atıf
4
Yazar
6
Anahtar Kelime