Theoretical studies of one- and two-photon absorption properties for three molecules with different centers (B and N) and peripheral substituted groups [N(CH 3) 2 and CN

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Three molecules with different centers (boron and nitrogen) and peripheral substituted groups [N(CH 3) 2 and CN] have been theoretically studied with B3LYP/6-31G(d) associated with ZINDO and sum-over-states methods. The maximum two-photon absorption cross-section δ max of the molecule with boron (B) center and N(CH 3) 2 peripheral group is larger than that of the molecule with nitrogen (N) center and N(CH 3) 2 peripheral group. As for the two molecules with N center, the δ max is obviously increased with the change from N(CH 3) 2 to CN group. This indicates that the large intramolecular charge transfer is in favor of the TPA response.