Ab initio Hartree-Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

UCUN, Fatih; Güçlü, VESİLE; Saǧlam, Adnan

doi:10.1016/j.saa.2007.07.047

Ab initio Hartree-Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Atıf İçin Kopyala

UCUN F., Güçlü V., Saǧlam A.

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, cilt.70, sa.3, ss.524-531, 2008 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 70 Sayı: 3
Basım Tarihi: 2008
Doi Numarası: 10.1016/j.saa.2007.07.047
Dergi Adı: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.524-531
Anahtar Kelimeler: DFT, HF, Hydroxy nitropyridines, IR spectra, R spectra, Vibrations
İstanbul Gelişim Üniversitesi Adresli: Hayır

Özet

The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine molecules have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set. The comparison of the experimental and calculated spectra of the molecules have shown that they exist in two conformations with the two O{single bond}H bond angles (110° and 250°) respective to the C{single bond}O bond in the ground state and their energy curves having two minimums have been drawn. © 2007 Elsevier B.V. All rights reserved.