The Role of Dimerization on the Structure Transformation of Arginine in Gas Phase
2014 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 608, 398-403 p.Article in journal (Refereed) Published
The equilibrium distribution of arginine molecules in canonical and zwitterionicforms predicted by the theory failed to correctly reproduce the double-peak feature observedin the IR experiment. We have shown from first principles calculations that the energeticallyfavorable dimerization of zwitterions can effectively eliminate the pathway for the structureconversion between two distinct canonical forms and reduce the probability for thesecanonical forms to reach their thermal equilibrium. The role of dispersion effect is discussed.It suggests that the experimental IR spectrum is determined by the way how the conformersof arginine are initially generated.
Place, publisher, year, edition, pages
Elsevier, 2014. Vol. 608, 398-403 p.
Chemical Sciences Physical Sciences
IdentifiersURN: urn:nbn:se:kth:diva-145199DOI: 10.1016/j.cplett.2014.06.019ISI: 000340202600071ScopusID: 2-s2.0-84903942607OAI: oai:DiVA.org:kth-145199DiVA: diva2:717162
Updated from submitted to published.
QC 201409122014-05-142014-05-142014-09-12Bibliographically approved