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 (cas 15128-82-2)

Add time:07/29/2019    Source:sciencedirect.com

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° and 250°) respective to the CO bond in the ground state and their energy curves having two minimums have been drawn.

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