Theoretical exploration of the bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence

Mu, Qingfang; Huanling, L; Song, Yuzhi; Wang, Chuan‐Kui; Lin, Lili; Xu, Yuanyuan; Fan, Jianzhong

doi:10.1039/d3cp02770h

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp02770h

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Theoretical exploration of the bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence

Qingfang Mu¹,

L Huanling²,

Yuzhi Song³

et al.

Abstract: Stimulus-responsive organic room temperature phosphorescence (RTP) materials with long lifetimes, high efficiencies and tunable emission properties have broad applications. However, the amounts and species of efficient RTP materials are far...

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2024

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Unique Organic Crystal Skeleton Based on N‐Phenyl‐Carbazole Derivatives with Adjustable Room Temperature Phosphorescence and Highly Stable Inclusion Ability to Dichloromethane

Liu,

Jiang

2024

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Monosubstituted 9‐(2‐bromophenyl)‐carbazole (1Br1CZ) and disubstituted 9,9′‐(2,4‐dibromo‐1,3‐phenylene) bis(9H‐carbazole) (2Br2CZ) are synthesized by introducing bromine into ortho‐phenyl position of 9‐phenyl‐carbazole (PhCZ). The decomposition temperature with 5% mass loss and melting point of 2Br2CZ crystal are 360 and 230 °C. The highest occupied molecular orbital energy level of PhCZ is the highest, and that of 2Br2CZ is the lowest. The crystals of PhCZ, 1Br1CZ, and 2Br2CZ are monoclinic, orthorhombic, and triclinic system, which exhibit room temperature phosphorescence with lifetimes of 171.81, 37.15, and 28.77 ms, and their corresponding phosphorescence quantum yields are 0.83%, 0.16%, and 4.58%. It theoretically reveals that six triplet energy levels (T1‐T6) exist under S1 in 2Br2CZ crystal, and the spin orbit coupling constants between S1 and Tn in 2Br2CZ are also greater than those in PhCZ and 1Br1CZ, which promotes the intersystem crossing. Meanwhile, through crystal structure and Hirshfeld surface analysis, the torsion angles between the carbazole unit of 2Br2CZ and the central phenyl group reached 85.28°. The 2Br2CZ crystal exhibits the richest intermolecular interactions. A cavity of 4.498 Å is formed within the crystal skeleton of 2Br2CZ, which can precisely fixe dichloromethane with a record‐high desorption temperature over 145 °C.

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Unique Organic Crystal Skeleton Based on N‐Phenyl‐Carbazole Derivatives with Adjustable Room Temperature Phosphorescence and Highly Stable Inclusion Ability to Dichloromethane

Liu,

Jiang

2024

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Theoretical exploration of the bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence

Abstract: Stimulus-responsive organic room temperature phosphorescence (RTP) materials with long lifetimes, high efficiencies and tunable emission properties have broad applications. However, the amounts and species of efficient RTP materials are far...

Cited by 1 publication

References 61 publications

Unique Organic Crystal Skeleton Based on N‐Phenyl‐Carbazole Derivatives with Adjustable Room Temperature Phosphorescence and Highly Stable Inclusion Ability to Dichloromethane

Unique Organic Crystal Skeleton Based on N‐Phenyl‐Carbazole Derivatives with Adjustable Room Temperature Phosphorescence and Highly Stable Inclusion Ability to Dichloromethane

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