%0 Journal Article
%T Botulinum Toxin Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis
%A Alireza Heidari
%A Angela Caissutti
%A Jennifer Esposito
%J Journal of Mechanical Design and Vibration
%D 2019
%R 10.12691/jmdv-7-1-1
%X Parameters such as FT每IR and Raman vibrational wavelengths and intensities for single crystal Botulinum Toxin are calculated using density functional theory and were compared with empirical results. The investigation about vibrational spectrum of cycle dimers in crystal with carboxyl groups from each molecule of acid was shown that it leads to create Hydrogen bonds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Botulinum Toxin is performed based on theoretical simulation and FT每IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of HF/6每31G*, HF/6每31++G**, MP2/6每31G, MP2/6每31++G**, BLYP/6每31G, BLYP/6每31++G**, B3LYP/6每31G and B3LYP6每31每HEG**. Vibration modes of methylene, carboxyl acid and phenyl cycle are separately investigated. The obtained values confirm high accuracy and validity of results obtained from calculations
%U http://www.sciepub.com/JMDV/abstract/10603