Espectrometria Raman, UV, DOS e Circular Dicroísmo de alcalóides do cigarro

Abstract

This work is about spectroscopic analysis of some molecular structures present in tobacco (Nicotiana glauca), the base for cigarette, and their interactions with the DNA molecule. According to its importance, among the variety present in the cigarette, the molecules studied were derived from nicotinic acid, nicotinic acid (niacin / vitamin B3), nicotinamide, trigonelline, nicotine, nornicotine and anabasine. The optimizations of these structures were initially obtained in the Hyperchem 7.5 computational software based on the theory of molecular mechanics. Then, they were optimized using the method Density Functional Theory, on the basis B3LYP/ 6-311 + + G (d, p), simulated in software Gaussian 03. Once the optimized structures, we obtained the UV absorption, Raman, Infrared, Circular Dichroism and Density of States spectra using Time-Dependent Density Functional Theory also simulated the in the same software. At the end of this process was also simulated, via molecular mechanics, the interactions of these structures with the DNA molecule in order to verify the potential carcinogenic or not these substances.