Correlation of Excimer Formation with Ground State Conformations : The Conformation Analysis of 1, 2-Bis (1-naphthalenecarboxy) ethane by Ab Indio Molecular Orbital Calculations

Abstract

The ab initio molecular orbital calculations (Gaussian 98) using a Hartree-Fock SCF method with a 6-31G basis set were carried out for 1, 2-bis (1-naphthalenecarboxy) ethane (1NP1N) as a flexible chain-linked molecule which formed an excimer to provide the most favorable orientation of the two chromophores. The results of the molecular orbital calculations suggest that the extended conformation is more favorable than the folded one. This result is in agreement with the experimental results of the fluorescence spectra.