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Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds

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Abstract

The performances of quantum chemistry methods (i.e., DFT and ab initio) in calculating the structural and vibrational properties of phosphates and phosphorylated compounds have been evaluated. Diethyl-phosphate, phosphonic acid, dihydrogen phosphate anion, phosphoric acid dimer and protonated glycylphosphotyrosine dipeptide were selected for our study. Geometry and harmonic frequency deviations were investigated, pointing out the contribution of dispersion interactions on diethyl-phosphate, [Gly-pTyr+H]+ and the phosphoric acid dimer. The B3LYP-D functional, followed by CC2 and MP2 methods, revealed significant accuracy for frequency calculations of the majority of the phosphorylated compounds in comparison with available experimental data. These investigations provide a guide to the accurate computation of phosphorylated biological compounds.

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Acknowledgments

A.S. thanks the vice-presidency for external relations in Ecole Polytechnique for support from the international internship program, and for a 1-year post-doctoral fellowship.

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Authors and Affiliations

  1. Laboratoire de Chimie Moléculaire, Department of Chemistry, Ecole Polytechnique, CNRS, 91128, Palaiseau Cedex, France

    Ashwani Sharma, Gilles Ohanessian & Carine Clavaguéra

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  1. Ashwani Sharma
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  2. Gilles Ohanessian
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  3. Carine Clavaguéra
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Correspondence to Carine Clavaguéra.

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Sharma, A., Ohanessian, G. & Clavaguéra, C. Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds. J Mol Model 20, 2426 (2014). https://doi.org/10.1007/s00894-014-2426-y

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