F. Ucun, Vesile Güçlü, A. Sağlam
Aug 1, 2008
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25
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Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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 OH bond angles (110 degrees and 250 degrees ) respective to the CO bond in the ground state and their energy curves having two minimums have been drawn.