Effects of structural fluctuations on two-photon absorption activity of interacting dipolar chromophores.
One- and two-photon absorption properties of organic chromophores consisting of interacting dipolar branches have been studied using density functional response theory in combination with molecular dynamics simulation. Effects of dipole interaction on optical absorptions have been examined. The importance of solvent effects on optical properties of charge-transfer states is explored by means of polarizable continuum model. It is found that for the interacting dipolar molecule with flexible conformations in solutions, the structural fluctuations can result in new spectral features or significant broadening of one-photon absorption spectrum. Our study highlights again the usefulness of the combined quantum chemical and molecular dynamics approach for modeling two-photon absorption materials in solutions.
Zhao
Ke
K
College of Physics and Electronics, Shandong Normal University, 250014 Jinan, Shandong, China. zhaoke@sdnu.edu.cn
Liu
Peng-Wei
PW
Wang
Chuan-Kui
CK
Luo
Yi
Y
D000042:Absorption; D003116:Color; D019281:Dimerization; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009930:Organic Chemicals / Q000737:chemistry*; D017785:Photons; D011789:Quantum Theory
D009930:Organic Chemicals