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DFT modelling of the infrared spectra for isolated and aqueous forms of adenine

  • Sandrine Thicoipe
  • Philippe Carbonniere
  • Claude PouchanEmail author
Regular Article

Abstract

This theoretical study provides the anharmonic vibrational spectra of isolated and aqueous forms of adenine. The calculations were performed at the DFT B3LYP/6-31+G(d,p) level of theory using two different ways for the treatment of the anharmonicity: time-independent (VPT2) and time-dependent (molecular dynamics) methods. The wavenumbers obtained from both treatments are compared to experimental data for the two forms. Globally, the VPT2 method appears slightly better to describe the mid-IR spectra in the fingerprint region between 600 and 1700 cm−1 for the isolated form, the two approaches leading similar results for the aqueous adenine. Finally, the structural model of solvation used for aqueous adenine that combines an explicit solvent model with a polarizable continuum model gives, as in the case of cytosine, thymine and guanine, previously studied, excellent results.

Keywords

Density functional theory Vibrational anharmonic calculations Solvation model IR spectroscopy 

Notes

Acknowledgements

The authors thank the COST program MOLIM CM 1405 for the support and the referees for their suggestions.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  1. 1.CNRS/UNIV Pau & Pays AdourInstitut des Sciences Analytiques et de Physico-Chimie pour L’environnement et les MateriauxPauFrance

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