Molecular Structure, Optimized Geometry, HOMOLUMO Energy and Mulliken Charges of a New Schiff  Base 2–(Naphthalen–2–yliminomethyl) Phenol by ab  Initio and Density Functional Theory Calculations

C. Arunagiri; A. Subashini; M. Saranya; P. Thomas Muthiah

Volume : III, Issue : VIII, August - 2013

Molecular Structure, Optimized Geometry, HOMOLUMO Energy and Mulliken Charges of a New Schiff Base 2–(Naphthalen–2–yliminomethyl) Phenol by ab Initio and Density Functional Theory Calculations

C. Arunagiri, A. Subashini, M. Saranya, P. Thomas Muthiah

Abstract :

The molecular structure, optimized geometry, HOMO–LUMO energy and Mulliken charges of 2–(naphthalen–2–yliminomethyl) phenol (2–NAS) are calculated using ab initio and density functional theory methods employing the 6–311+G(d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental X–ray data. The HOMO and LUMO energies show that charge transfer occurs in the molecule. The Mulliken charges are computed. The intra–molecular hydrogen bonding interaction was identified between nitrogen (aminonaphthalene moiety) and hydroxyl group of methyl phenol (H–O...N).