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; Guclu, Vesile; Saglam, 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

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UCUN F., Guclu V., Saglam A.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.70, no.3, pp.524-531, 2008 (SCI-Expanded)

Publication Type: Article / Article
Volume: 70 Issue: 3
Publication Date: 2008
Doi Number: 10.1016/j.saa.2007.07.047
Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.524-531
Süleyman Demirel University Affiliated: Yes

Abstract

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-H bond angles (110 degrees and 250 degrees) respective to the C-O bond in the ground state and their energy curves having two minimums have been drawn. (C) 2007 Elsevier B.V. All rights reserved.