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

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. © 2013 Elsevier B.V. All rights reserved.

Publication Date

5-1-2013

Publication Title

Chemical Physics Letters

Volume

568-569

Number of Pages

176-183

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.cplett.2013.03.019

Socpus ID

84876408617 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84876408617

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