Title

The Effect Of The Π-Electron Delocalization Curvature On The Two-Photon Circular Dichroism Of Molecules With Axial Chirality

Abstract

Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contribution of the magnetic transition dipole moment on VAPOL. This effect is hereby attributed to the additional twist in the π-electron delocalization on this compound. TPCD measurements were done using the double L-scan technique in the picosecond regime. Theoretical calculations were completed using modern analytical response theory, within a time-dependent density functional theory (TD-DFT) approach, at both, B3LYP and CAM-B3LYP levels, with the aug-cc-pVDZ basis set for S-BINOL and S-VANOL, and 6-31G* for S-VAPOL. Solvent effects were included by means of the polarizable continuum model (PCM) in CH2Cl2. © 2012 American Chemical Society.

Publication Date

7-5-2012

Publication Title

Journal of Physical Chemistry Letters

Volume

3

Issue

13

Number of Pages

1808-1813

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jz300577e

Socpus ID

84863607637 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84863607637

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