2019
DOI: 10.1021/acs.jpclett.9b02568
|View full text |Cite
|
Sign up to set email alerts
|

Hydrogen Bonding-Induced Morphology Dependence of Long-Lived Organic Room-Temperature Phosphorescence: A Computational Study

Abstract: Organic room-temperature phosphorescence (RTP) is generally only exhibited in aggregate with strong dependence on morphology, which is highly sensitive to the intermolecular hydrogen bonding interaction. Here, 4,4′-bis(9H-carbazol-9-yl)methanone (Cz2BP), emitting RTP in a cocrystal consisting of chloroform but not in the amorphous nor in the crystal phase, was investigated to disclose the morphology dependence through molecular dynamics simulations and first-principles calculations. We find that the strong int… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

1
65
0

Year Published

2020
2020
2023
2023

Publication Types

Select...
9

Relationship

1
8

Authors

Journals

citations
Cited by 90 publications
(66 citation statements)
references
References 43 publications
1
65
0
Order By: Relevance
“…[9][10][11][12] Accelerating intersystem crossing (ISC) between singlet and triplet excited states and suppressing non-radiative transitions and intermolecular collisions have been proven to contribute to efficient RTP. Several strategies have been reported to obtain efficient RTP based on the above two methods, such as introducing heavy halogen atoms 13,14 or carbonyl groups, [15][16][17] crystallization, [18][19][20][21][22][23] polymerization, [24][25][26][27][28][29][30] and so forth. [31][32][33][34][35][36] Although many breakthroughs have been made in the research of purely organic phosphorescent materials in recent years, purely organic phosphorescence energy transfer (PET) in the aqueous state especially light-harvesting PET systems is very rarely reported, and most PET systems reported so far are organometallic or solid materials.…”
Section: Introductionmentioning
confidence: 99%
“…[9][10][11][12] Accelerating intersystem crossing (ISC) between singlet and triplet excited states and suppressing non-radiative transitions and intermolecular collisions have been proven to contribute to efficient RTP. Several strategies have been reported to obtain efficient RTP based on the above two methods, such as introducing heavy halogen atoms 13,14 or carbonyl groups, [15][16][17] crystallization, [18][19][20][21][22][23] polymerization, [24][25][26][27][28][29][30] and so forth. [31][32][33][34][35][36] Although many breakthroughs have been made in the research of purely organic phosphorescent materials in recent years, purely organic phosphorescence energy transfer (PET) in the aqueous state especially light-harvesting PET systems is very rarely reported, and most PET systems reported so far are organometallic or solid materials.…”
Section: Introductionmentioning
confidence: 99%
“…On the other hand, the spin-orbit coupling and the reorganization energy between T 1 and S 0 of TCz-F are both the smallest among the three systems in the solid state, which leads to the slowest the non-radiative decay process (Fig. 6b) 46,47 . While TCz-OH has the strongest spin-orbit coupling and large reorganization energy in the solid state, which speeds up the nonradiative decay process from T 1 to S 0 .…”
Section: Discussionmentioning
confidence: 98%
“…Please do not adjust margins Non-covalent interactions that can form an interlocked molecular aggregate have been proved to be effective in suppressing nonradiative decay. 26 Fluorine with small size and high electronegativity has been known as influential moiety to construct unique intra-and intermolecular non-covalent interactions in the fields of optoelectronic materials 27 for rendering dense molecular aggregation network in the solid state, 28 especially in preparing donor and acceptor molecules for organic photovoltaics. 29,30 Inspired by the intensive fluorine-induced non-covalent interactions, we envision that the incorporation of fluorine atom into molecular crystal would greatly inhibit the non-radiative transition.…”
Section: Please Do Not Adjust Marginsmentioning
confidence: 99%