A DFT Study on the Excited Electronic States of Cyanopolyynes: Benchmarks and Applications.

ABSTRACT: Highly unsaturated chain molecules are interesting due to their potential application as nanowires and occurrence in interstellar space. Here, we focus on predicting the electronic spectra of polyynic nitriles HC_2m+1N (m = 0-13) and dinitriles NC_2n+2N (n = 0-14). The results of time-dependent density functional theory (TD-DFT) calculations are compared with the available gas-phase and noble gas matrix experimental data. We assessed the performance of fifteen functionals and five basis sets for reproducing (i) vibrationless electronic excitation energies and (ii) vibrational frequencies in the singlet excited states. We found that the basis sets of at least triple-ζ quality were necessary to describe the long molecules with alternate single

SUBMITTER: Gronowski M 

PROVIDER: S-EPMC9500640 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature