Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound

doi:10.1088/1674-1056/aba9bb

摘要/Abstract

Abstract:

We execute the density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer (ESIPT) mechanism for the novel 2,6-dimethyl phenyl (DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared (IR) spectra, we find O–H⋯N hydrogen bond of DMP-HBT-py should be strengthened in S₁ state. Insights into frontier molecular orbitals (MOs) analyses, we infer charge redistribution and charge transfer (ICT) phenomena motivate ESIPT trend. Via probing into potential energy curves (PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state (TS) structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future.

Key words: infrared vibrational spectra, intramolecular charge transfer, potential energy curve, excited state intramolecular proton transfer

中图分类号: (Time-dependent density functional theory)

31.15.ee

31.15.ae (Electronic structure and bonding characteristics) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

Guang Yang(杨光), Kaifeng Chen(陈凯锋), Gang Wang(王岗), Dapeng Yang(杨大鹏). [J]. 中国物理B, 2020, 29(10): 103103-.

Guang Yang(杨光)†, Kaifeng Chen(陈凯锋), Gang Wang(王岗), and Dapeng Yang(杨大鹏). Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound[J]. Chin. Phys. B, 2020, 29(10): 103103-.

图/表 7

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	DMP-HBT-py		DMP-HBT-py-PT
	S₀	S₁	S₀	S₁
O–H	0.9924	1.0211	1.5904	1.7569
H–N	1.7378	1.6180	1.0640	1.0363
δ (O–H–N)	146.6°	151.1°	141.0°	135.6°

	Transition	λ/nm	f	Composition	CI/%
DMP-HBT-py	S₀ → S₁	417	0.9397	H → L	92.75%
	S₀ → S₂	336	0.14013	H → L + 1	81.45%
	S₀ → S₂	336	0.14013	H-1 → L	8.28%