H-bond network in amino acid cocrystals with H 2O or H 2O 2. the DFT study of serine - H 2O and Serine - H 2O 2

Mikhail V. Vener*, Alexander G. Medvedev, Andrei V. Churakov, Petr V. Prikhodchenko, Tatiana A. Tripol'Skaya, Ovadia Lev

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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Abstract

The structure, IR spectrum, and H-bond network in the serine - H 2O and serine - H 2O 2 crystals were studied using DFT computations with periodic boundary conditions. Two different basis sets were used: the all-electron Gaussian-type orbital basis set and the plane wave basis set. Computed frequencies of the IR-active vibrations of the titled crystals are quite different in the range of 10 - 100 cm -1. Harmonic approximation fails to reproduce IR active bands in the 2500 - 2800 frequency region of serine - H 2O and serine - H 2O 2. The bands around 2500 and 2700 cm -1 do exist in the anharmonic IR spectra and are caused by the first overtone of the OH bending vibrations of H 2O and a combination vibration of the symmetric and asymmetric bendings of H 2O 2. The quantum-topological analysis of the crystalline electron density enables us to describe quantitatively the H-bond network. It is much more complex in the title crystals than in a serine crystal. Appearance of water leads to an increase of the energy of the amino acid - amino acid interactions, up to ∼50 kJ/mol. The energy of the amino acid - water H-bonds is ∼30 kJ/mol. The H 2O/H 2O 2 substitution does not change the H-bond network; however, the energy of the amino acid - H 2O 2 contacts increases up to 60 kJ/mol. This is caused by the fact that H 2O 2 is a much better proton donor than H 2O in the title crystals.

Original languageAmerican English
Pages (from-to)13657-13663
Number of pages7
JournalJournal of Physical Chemistry A
Volume115
Issue number46
DOIs
StatePublished - 24 Nov 2011

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