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Title:Anharmonic Ir Spectra Of Biomolecules: Nucleobases And Their Oligomers
Author(s):Biczysko, Malgorzata
Contributor(s):Fornaro, Teresa; Carnimeo, Ivan; Bloino, Julien; Barone, Vincenzo
Subject(s):Theory and Computation
Abstract:Computational spectroscopy techniques have become in the last years effective means to predict and characterize spectra, such as infrared, for molecular systems of increasing dimensions with account for different environments. We are actively developing a comprehensive and robust computational protocol, set within a perturbative vibrational framework [1], aimed at a quantitative reproduction of the spectra of biomolecules. In order to model the vibrational spectra of weakly bound molecular complexes, dispersion interactions should be taken into proper account. In this work, we present critical assessment of dispersion-corrected DFT approaches for anharmonic vibrational frequency calculations. It is shown that fully anharmonic IR spectra, simulated through full and reduced-dimensionality generalized second-order vibrational perturbation theory (GVPT2)[1] with the potential energy surfaces computed with the B3LYP-D3 approach, may be used to interpret experimental data of nucleobases and their complexes[2] by the direct comparison of experimental IR spectra with their theoretical anharmonic counterpart, taking into account also overtones and combination bands. [1] V. Barone, M. Biczysko, J. Bloino, Phys. Chem. Chem. Phys., 2014,16, 1759-1787 [2] T. Fornaro, M. Biczysko, S. Monti, V. Barone , Phys. Chem. Chem. Phys., 2014, DOI: 10.1039/C3CP54724H
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Biczysko, M.; Fornaro, T.; Carnimeo, I.; Bloino, J.; Barone, V. ANHARMONIC IR SPECTRA OF BIOMOLECULES: NUCLEOBASES AND THEIR OLIGOMERS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RC11
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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