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Abstract
In this paper, the detailed study of the methylated 2-hydroxypyridine molecule has been carried out using resonance-enhanced multiphoton ionization (REMPI) spectroscopic technique. However, the theoretical investigations have been performed using ab initio calculations. The origin band of the molecules 4-methyl-2-hydroxypyridine (4M2HP) and 6-methyl-2-hydroxypyridine (6M2HP) was observed at 34987 cm-1 and 35405 cm-1 in their REMPI spectrum and the bands assigned as ππ* transition state. The vibronic coupling of the nπ* and ππ* transition states took place in 4M2HP, thus some low intense bands near the original band of the molecule were observed in the spectrum. However, no such kind of bands observed in 6M2HP. The π*–σ* hyperconjugation is responsible for the conformational change of the methyl group in 4M2HP upon excitation (S0→S1).
Highlights
The torsion motion can be defined as the twisting or pseudo rotation of a group of atoms or a part of molecule with respect to the whole molecule over a multiminima potential
The origin band of the molecules 4-methyl-2-hydroxypyridine (4M2HP) and 6-methyl-2-hydroxypyridine (6M2HP) was observed at 34987 cm[1] and 35405 cm-1 in their resonance enhanced multiphoton ionization (REMPI) spectrum and the bands assigned as ππ* transition state
The ab initio calculation as well as the intensity pattern shows the conformational change in the methyl group in 4M2HP upon excitation from ground state to excited state
Summary
The torsion motion can be defined as the twisting or pseudo rotation of a group of atoms or a part of molecule with respect to the whole molecule over a multiminima potential. Biphenyl is an example with torsion motion between the two rings. It has twisted angle of 4200 (Suzuki, 1959) while in solid state it is a planar molecule (Hargreaves & Rizvi, 1962). The electronic spectroscopy of the molecule was studied by Phillips (Phillips, 1997) while Lewis (Lewis et al, 1972) provided a model to calculate the torsional energy barrier of the molecule. Srivastava et al (Srivastava et al, 2018) studied the effect of methyl group on different position of 2-hydroxypyridine molecule
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