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