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Ab initio study of the two-photon circular dichroism in chiral natural amino acids
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2007 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 111, no 2, 446-460 p.Article in journal (Refereed) Published
Abstract [en]

Two-photon circular dichroism spectra calculated within an origin-invariant density functional theory approximation in the absorption region where the lowest electronic excited states appear are presented for all 19 essential amino acids in the gas phase. A comparison of intensities and characteristic features is made with the corresponding two-photon absorption and one-photon circular dichroism spectra for each species. Also, the contributions of the electric dipole, magnetic dipole, and electric quadrupole transitions to the rotational strengths are analyzed in some detail. The remarkable fingerprinting capabilities of the two-photon circular dichroism spectroscopy are highlighted.

Place, publisher, year, edition, pages
2007. Vol. 111, no 2, 446-460 p.
Keyword [en]
raman optical-activity, density-functional theory, multiphoton absorption, chiroptical properties, axial birefringence, vibrational raman, permanent moments, polarized-light, basis sets, molecules
URN: urn:nbn:se:kth:diva-16319ISI: 000243388800019ScopusID: 2-s2.0-33847156813OAI: diva2:334361
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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