Solvent Induced Shifts in the UV Spectrum of Amides

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2013-06-01
Authors
De Silva, Nuwan
Willow, Soohaeng
Gordon, Mark
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Chemistry
Abstract

Solvent effects on the electronic spectra of formamide and trans-N-methylacetamide are studied using four different levels of theory: singly excited configuration interaction (CIS), equations of motion coupled-cluster theory with singles and doubles (EOM-CCSD), completely renormalized coupled-cluster theory with singles and doubles with perturbative triple excitations (CR-EOM-CCSD(T)), and time-dependent density functional theory (TDDFT), employing small clusters of water molecules. The simulated electronic spectrum is obtained via molecular dynamics simulations with 100 waters modeled with the effective fragment potential method and exhibits a blue-shift and red-shift, respectively, for the n → π* and πnb → π* vertical excitation energies, in good agreement with the experimental electronic spectra of amides.

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Reprinted (adapted) with permission from Journal of Physical Chemistry A 117 (2013): 11847, doi:10.1021/jp402999p. Copyright 2013 American Chemical Society.

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Tue Jan 01 00:00:00 UTC 2013
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