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A. Heidari, J. Esposito, A. Caissutti, “The Importance of Attenuated Total Reflectance Fourier Transform Infrared (ATR–FTIR) and Raman Biospectroscopy of Single–Walled Carbon Nanotubes (SWCNT) and Multi–Walled Carbon Nanotubes (MWCNT) in Interpreting Infrared and Raman Spectra of Human Cancer Cells, Tissues and Tumors”, Oncogen 2 (2): 1-21, 2019.

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Article

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

1Faculty of Chemistry, California South University, 14731 Comet St. Irvine, CA 92604, USA

2American International Standards Institute, Irvine, CA 3800, USA


Journal of Mechanical Design and Vibration. 2019, Vol. 7 No. 1, 1-15
DOI: 10.12691/jmdv-7-1-1
Copyright © 2019 Science and Education Publishing

Cite this paper:
Alireza Heidari, Jennifer Esposito, Angela Caissutti. 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. Journal of Mechanical Design and Vibration. 2019; 7(1):1-15. doi: 10.12691/jmdv-7-1-1.

Correspondence to: Alireza  Heidari, Faculty of Chemistry, California South University, 14731 Comet St. Irvine, CA 92604, USA. Email: Scholar.Researcher.Scientist@gmail.com

Abstract

Parameters such as FT–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–IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6–31++G**, BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31–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.

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