Time-dependent density functional theory studies of the electronic absorption spectra of N,N′-disubstituted 2,3-dialkynyl-1,4-diazabuta-1,3-dienes
Abstract
The electronic structures and transition energies of the title compounds are studied computationally using time-dependent density functional theory. A computationally tractable model chemistry is established, involving the local density approximation in conjunction with double-zeta plus polarisation basis sets.