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 F. , Guclu V., Saglam A.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.70, ss.524-531, 2008 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 70 Konu: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2007.07.047
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayısı: ss.524-531

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-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.