TY - JOUR T1 - Theoretical Studies on One-Photon and Two-Photon Absorption Properties of Platinum Acetylide Complexes JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 157 EP - 161 PY - 2017 DA - 2017/08 SN - 8 DO - http://doi.org/10.4208/jams.110217.121017a UR - https://global-sci.org/intro/article_detail/jams/12560.html KW - AB -

The one-photon and two-photon absorption properties of platinum acetylide complexes that feature hightly π-congugated ligands substituted with π-donor or π-acceptor moieties are investigated by use of the analytic response theory at DFT level. The numerical results show that these molecules have relatively strong two-photon absorption activities. While the platium insert into the ligands, TPA cross sections of the metal compounds are significantly enhanced. Metal clusters can also extend the π-conjugated length, which plays an important role in increasing the TPA cross section. Moreover, the NLO properties of metal clusters can be enhanced by the introduction of metal→ligand and ligand→metal charge-transfer states. The charge-transfer process is analyzed when the molecule is excited from the ground state to charge-transfer state.