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.

@article{Ucun2008AbIH,
  title={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.},
  author={Fatih Ucun and Vesile G{\"u}çl{\"u} and Adnan Sağlam},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2008},
  volume={70 3},
  pages={
          524-31
        }
}
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 OH bond angles (110 degrees and 250… Expand
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