Computational Studies of Self Assembled 3,5 Bis(Tri Fluoro Methyl) Benzyl Amine Phenyl Alanine Nano Tubes

Abstract

In this work 3,5 Bis(Tri fluro methyl)Benzyl amine phenyl alanine a monmer molecule is DFT theoretically optimized to get the structural insight of the molecule. Band gap energy, Mullikan atomic charges, DOS spectral analysis, HOMO - LUMO, Electrostatic surface potential , molecular electrostatic potential and theoretical Raman spectral analysis is computed and compared with the experimental data .Since this molecule shows self assembly similar to peptide molecules it is quite interesting to analyze its structure based on theory and experimental the results suggests the H –boding interactions between the molecules is the key mechanism. The band energy from DOS plots suggests the molecular interactions through π-π .The possibility of the self assembly is explained further from Raman spectral studies that tells the mode specific interaction among the molecules..