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

Authors

Authors

C. Diaz; L. Echevarria;F. E. Hernandez

Comments

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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

WOS:000318320300034

ISSN

0009-2614

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