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.
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.
Ucun
Fatih
F
Department of Physics, Faculty of Arts and Sciences, Suleyman Demirel University, Isparta, Turkey. fucun@fef.sdu.edu.tr
Güçlü
Vesile
V
Sağlam
Adnan
A
D008956:Models, Chemical; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration