Comparative Computational Study of Electronic Excitations of Neutral and Charged Small Oligothiophenes and Their Extrapolations Based on Simple Models.

ABSTRACT: This work reports electronic excitation energies of neutral and charged oligothiophenes (OT _n ) with repeat unit n = 2-6 computed by routinely used semiempirical and time-dependent density functional theory (TD-DFT) methods. More specifically, for OT _n , OT_n ⁺, and OT_n ^-, we calculated vertical transition energies for electronic absorption spectroscopy employing the Zerner's version of intermediate neglect differential overlap method for structures optimized by the PM6 semiempirical method and the TD-DFT method with three different functionals, B3LYP, BVP86, and M06-2X, for structures optimized by the ground-state DFT method employing the same functionals. We also calculated vertical transition energies

SUBMITTER: Kowalczyk M 

PROVIDER: S-EPMC6648384 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature