Intermolecular charge flux as the origin of infrared intensity enhancement upon halogen-bond formation of the peptide group

The Journal of Chemical Physics
Hajime Torii

Abstract

The changes in the vibrational properties of the peptide group upon formation of O...X and N...X halogen bonds are studied theoretically. Calculations are carried out for complexes of N-methylacetamide (NMA), a well known model molecule of the peptide group, with halogen-containing molecules. For comparison, calculations are also carried out for some NMA-water hydrogen-bonding complexes. It is shown that the infrared (IR) intensity of the amide I mode of the peptide group is enhanced significantly (up to about 520 km mol(-1) or 2.6 times) upon C=O...X halogen-bond formation, in spite of rather modest magnitudes of the intermolecular electric field and of the changes in the C=O bond length and in the amide I vibrational frequency as compared with the cases of the C=O...H(D) hydrogen bonding. From the analysis of the changes in the dipole derivative and in the electronic structure, it is shown that this IR intensity enhancement arises from the intermolecular charge flux. For the N...X halogen bonding complexes, some characteristic changes in the vibrational properties are seen, among which the IR intensity enhancement of the ND out-of-plane wagging mode is most notable. The reason why such large IR intensity enhancements are seen...Continue Reading

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Citations

Aug 24, 2013·The Journal of Chemical Physics·Daria GalimbertiChiara Castiglioni
May 3, 2013·The Journal of Chemical Physics·Daria GalimbertiChiara Castiglioni
Dec 1, 2015·The Journal of Physical Chemistry. B·Hajime Torii, Megumi Kawanaka
Jun 8, 2017·Physical Chemistry Chemical Physics : PCCP·Hajime Torii
Sep 5, 2017·Physical Chemistry Chemical Physics : PCCP·Christopher CopelandJerzy Leszczynski
Aug 12, 2015·The Journal of Physical Chemistry Letters·Hajime Torii
Feb 7, 2013·The Journal of Physical Chemistry. a·Hajime Torii
Dec 2, 2017·The Journal of Physical Chemistry. B·Hajime Torii

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