title: Spectroscopic investigations on Naphthol and Tetrahydronaphthol. A theoretical approach.
abstract: The computational efficiencies of the semi-empirical method have been compared with those of different ab-initio methods for positional isomers of Naphthol and Tetrahydro-naphthol type molecules. The efficiencies for computations in case of optimized structure, electronic absorption and emission properties are investigated. For that semi-empirical approach ZINDO and two different nature of ab-initio approaches such as TD-HF/6-311G(d,p) and TD-DFT/B3LYP/6-311G(d,p) were considered. The three main approaches are studied here to give the right direction of simulation. Semi-empirical AM1/ZINDO function itself can detect the trend of molecular transitions and the values obtained by simulations are more realistic than ab-initio methods. Ab-initio methods can reproduce exact values of first transitional energy with some scaling factor both in ground and in excited states of Tetrahydro-naphthol positional isomers whereas no solution or prediction could be inferred for Naphthol isomers.
authors.affiliation: Department of Physics, Belda College, Belda, Paschim Medinipore 721424, India.
authors.forename: Avijit Kumar
authors.initials: AK
authors.lastname: De
authors.forename: Tapan
authors.initials: T
authors.lastname: Ganguly
mesh_terms: D000042:Absorption; D004583:Electrons; D008956:Models, Chemical; D008968:Molecular Conformation; D009284:Naphthols / Q000737:chemistry*; D011789:Quantum Theory; D013057:Spectrum Analysis; D013997:Time Factors
chemical_list: D009284:Naphthols