Local Structures and Chemical Properties of Deprotonated Arginine
2012 (English)In: Chinese Journal of Chemical Physics, ISSN 1674-0068, Vol. 25, no 6, 681-686 p.Article in journal (Refereed) Published
The potential energy surface of gaseous deprotonated arginine has been systematically investigated by first principles calculations. At the B3LYP/6-31G(d) level, apart from the identification of several stable local structures, a new global minimum is located which is about 6.56 kJ/mol more stable than what has been reported. The deprotonated arginine molecule has two distinct forms with the deprotonation at the carboxylate group (COO-). These two forms are bridged by very high energy barrier and possess very different IR spectral profiles. Our calculated proton dissociation energy and gas-phase acidity of arginine molecule are found to be in good agreement with the corresponding experimental results. The predicted geometries, dipole moments, rotational constants, vertical ionization energies and IR spectra of low energy conformers will be useful for future experimental measurements.
Place, publisher, year, edition, pages
2012. Vol. 25, no 6, 681-686 p.
Deprotonated arginine, Energy barrier, IR spectrum, Gas-phase acidity
Other Natural Sciences
IdentifiersURN: urn:nbn:se:kth:diva-119757DOI: 10.1088/1674-0068/25/06/681-686ISI: 000315663700010ScopusID: 2-s2.0-84875692441OAI: oai:DiVA.org:kth-119757DiVA: diva2:612315
QC 201303212013-03-212013-03-212014-05-22Bibliographically approved