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Spectroscopic investigations on Naphthol and Tetrahydronaphthol. A theoretical approach

Authors
Publisher
Elsevier B.V.
Publication Date
Volume
78
Issue
2
Identifiers
DOI: 10.1016/j.saa.2010.11.036
Keywords
  • Semi-Empirical Method
  • Ab-Initio Methods
  • Td-Dft
  • Zindo
  • Naphthols
  • Molecular Transitions
Disciplines
  • Computer Science

Abstract

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.

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