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硫代杯[4]芳烃中三种超快光致事件的竞争:内转换与系间窜越与激发态质子转移。

A Competition among Three Ultrafast Photoinduced Events in Thiotropolone: Internal Conversion vs Intersystem Crossing vs ESIPT.

作者信息

Bera Anshuman, Vennapusa Sivaranjana Reddy

机构信息

School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Maruthamala PO, Vithura, Thiruvananthapuram, Kerala 695551, India.

出版信息

J Phys Chem A. 2024 Aug 29;128(34):7084-7089. doi: 10.1021/acs.jpca.4c03076. Epub 2024 Aug 14.

Abstract

Gas phase excited-state quantum wavepacket dynamics simulations of the thiotropolone demonstrate the ultrafast triplet formation upon photoexcitation to the dipole-allowed S state. The dominant relaxation pathway of the S-T intersystem crossing, facilitated by the strong spin-orbit coupling and narrow energy gap, competes with the S to S/S internal conversion. The wavepacket populated in T via the former pathway decays to lower triplet states. Computed potential energy profiles suggest proton transfer via S, which might compete with internal conversion and intersystem crossing. The nonadiabatic population transfer from the S to S/S states enables proton transfer via the latter states, resulting in multiple proton transfer pathways. Experimental investigations are necessary to shed light on the complex ultrafast photodynamics of thiotropolone.

摘要

硫代杯芳烃的气相激发态量子波包动力学模拟表明,光激发到偶极允许的S态时会超快形成三重态。由强自旋 - 轨道耦合和窄能隙促进的S - T系间窜越的主要弛豫途径与S到S/S内转换相互竞争。通过前一种途径在T中填充的波包衰变为较低的三重态。计算得到的势能面表明质子通过S转移,这可能与内转换和系间窜越相互竞争。从S到S/S态的非绝热布居转移使得质子能够通过后一种态转移,从而产生多条质子转移途径。需要进行实验研究以阐明硫代杯芳烃复杂的超快光动力学。

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