Computational insights into two-photon absorption of centrosymmetric organoboron complexes

Abstract

In the present work we studied the set centrosymmetric organoboron complexes containing BF${}_2$ groups. To that end, we employed ab initio quantum chemistry methods (RI-CC2 method and cc-pVDZ basis set) to study the symmetry-allowed electronic two-photon transition to the lowest excited state of ${}^1{A}_g$ symmetry, considering both the effect of core topology as well as substituent. The results indicate that substituents with strong electron-donating properties are the most optimal ones as far as the maximization of two-photon transition strength is concerned. The resulting D-A-A-D architecture leads to the two-photon absorption cross-section values reaching 3000 GM.