Display options
Cite
Morrison CA, Siddick MM, Camp PJ, et al. Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid. J Am Chem Soc. 2005;127(11):4042-8doi: 10.1021/ja043327z.
Morrison, C. A., Siddick, M. M., Camp, P. J., & Wilson, C. C. (2005). Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid. Journal of the American Chemical Society, 127(11), 4042-8. https://doi.org/10.1021/ja043327z
Morrison, Carole A, et al. "Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid." Journal of the American Chemical Society vol. 127,11 (2005): 4042-8. doi: https://doi.org/10.1021/ja043327z
Morrison CA, Siddick MM, Camp PJ, Wilson CC. Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid. J Am Chem Soc. 2005 Mar 23;127(11):4042-8. doi: 10.1021/ja043327z. PMID: 15771541.
Copy Download .nbib Format: NLM
Share it on

J Am Chem Soc. 2005 Mar 23;127(11):4042-8. doi: 10.1021/ja043327z.

Toward understanding mobile proton behavior from first principles calculation: the short hydrogen bond in crystalline urea-phosphoric acid.

Journal of the American Chemical Society

Carole A Morrison, Muhammad M Siddick, Philip J Camp, Chick C Wilson

Affiliations

  1. School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, UK. [email protected]

PMID: 15771541 DOI: 10.1021/ja043327z

Abstract

The dynamics of the intermolecular short hydrogen bond in the molecular complex of urea and phosphoric acid are investigated using plane-wave density functional theory. Results indicate migration of the proton toward the center of the hydrogen bond as temperature is increased, in line with recent experimental measurements. Computed vibrational frequencies show favorable agreement with experimental measurement. An analysis of existing neutron diffraction data leads us to conclude that the effective potential well experienced by the proton is temperature-dependent. Inspired by our computations and theoretical analysis, we offer a possible explanation for the proton migration phenomenon.

Publication Types