Modeling environmental effects in two-photon circular dichroism calculations
نویسندگان
چکیده
Accounting for solvent effects in theoretical predictions of spectroscopic properties may be significant importance since a solvent—and on more general basis any environment—may influence key parameters nontrivial ways—especially relation to calculation nonlinear optical properties. At the simplest level, included into quantum chemistry calculations by use dielectric continuum approach; however, such description fail addressing correctly environment anisotropies as well specific interactions hydrogen bonding. On other hand, discrete embedding methods allow correct an keep atomistic nature intact. In this paper, two-photon circular dichroism (TPCD) spectra will calculated two different biaryl derivatives introducing schemes, i.e., polarizable based induced dipoles (PE) or fluctuating charge (FQ) model. While we find inclusion molecular property important, conclude at same time that TPCD rotatory strength is accounted overall rather equivalent manner either methods.
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2021
ISSN: ['1432-2234', '1432-881X']
DOI: https://doi.org/10.1007/s00214-021-02838-6