Title
Overcoming the existent computational challenges in the ab initio calculations of the two-photon circular dichroism spectra of large molecules using a fragment-recombination approach
Abbreviated Journal Title
Chem. Phys. Lett.
Keywords
FLUORESCENCE MICROSCOPY; CHIRAL MOLECULES; SPECTROSCOPY; ABSORPTION; DENSITY; EXCHANGE; Chemistry, Physical; Physics, Atomic, Molecular & Chemical
Abstract
Herein we report on the development of a fragment-recombination approach (FRA) that allows overcoming the computational limitations found in the ab initio calculation of the two-photon circular dichroism (TPCD) spectra of large optically active molecules. Through the comparative analysis of the corresponding theoretical TPCD spectra of the fragments and that of the entire molecule, we prove that TPCD is an additive property. We also demonstrate that the same property apply to two-photon absorption (TPA). TPCD FRA is expected to find great applications in the structural-analysis of large catalysts and polypeptides due to its reduced computational complexity, cost and time, and to reveal fingerprints in the obscure spectral region between the near and far UV. (C) 2013 Elsevier B.V. All rights reserved.
Journal Title
Chemical Physics Letters
Volume
568
Publication Date
1-1-2013
Document Type
Article
Language
English
First Page
176
Last Page
183
WOS Identifier
ISSN
0009-2614
Recommended Citation
"Overcoming the existent computational challenges in the ab initio calculations of the two-photon circular dichroism spectra of large molecules using a fragment-recombination approach" (2013). Faculty Bibliography 2010s. 3892.
https://stars.library.ucf.edu/facultybib2010/3892
Comments
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