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Title: Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction

The structural changes accompanying the excitation of the luminescent dibromobenzene derivative, 1,4-dibromo-2,5-bis(octyloxy)benzene, have been measured by in-house monochromatic time-resolved (TR) diffraction at 90 K. Results show an increment of the very short intermolecular Br•••Br contact distance from 3.290 Å to 3.380 Å. These calculations show the Br…Br interaction to be strongly repulsive in both the Ground and Excited states but significantly relaxed by the lengthening of the contact distance on excitation. The stability of the crystals is attributed to the many weak C-H···Br and C-H···π intermolecular interactions. Our study described is the first practical application of In-House Time-Resolved diffraction, made possible by the continuing increase in the brightness of X-ray sources and the sensitivity of our detectors.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1]
  1. State Univ. of New York (SUNY), Buffalo, NY (United States). Dept. of Chemistry
Publication Date:
Grant/Contract Number:
FG02-02ER15372
Type:
Accepted Manuscript
Journal Name:
Structural Dynamics
Additional Journal Information:
Journal Volume: 4; Journal Issue: 2; Journal ID: ISSN 2329-7778
Publisher:
American Crystallographic Association/AIP
Research Org:
State Univ. of New York (SUNY), Buffalo, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1393450

Basuroy, Krishnayan, Chen, Yang, Sarkar, Sounak, Benedict, Jason, and Coppens, Philip. Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction. United States: N. p., Web. doi:10.1063/1.4978240.
Basuroy, Krishnayan, Chen, Yang, Sarkar, Sounak, Benedict, Jason, & Coppens, Philip. Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction. United States. doi:10.1063/1.4978240.
Basuroy, Krishnayan, Chen, Yang, Sarkar, Sounak, Benedict, Jason, and Coppens, Philip. 2017. "Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction". United States. doi:10.1063/1.4978240. https://www.osti.gov/servlets/purl/1393450.
@article{osti_1393450,
title = {Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction},
author = {Basuroy, Krishnayan and Chen, Yang and Sarkar, Sounak and Benedict, Jason and Coppens, Philip},
abstractNote = {The structural changes accompanying the excitation of the luminescent dibromobenzene derivative, 1,4-dibromo-2,5-bis(octyloxy)benzene, have been measured by in-house monochromatic time-resolved (TR) diffraction at 90 K. Results show an increment of the very short intermolecular Br•••Br contact distance from 3.290 Å to 3.380 Å. These calculations show the Br…Br interaction to be strongly repulsive in both the Ground and Excited states but significantly relaxed by the lengthening of the contact distance on excitation. The stability of the crystals is attributed to the many weak C-H···Br and C-H···π intermolecular interactions. Our study described is the first practical application of In-House Time-Resolved diffraction, made possible by the continuing increase in the brightness of X-ray sources and the sensitivity of our detectors.},
doi = {10.1063/1.4978240},
journal = {Structural Dynamics},
number = 2,
volume = 4,
place = {United States},
year = {2017},
month = {3}
}

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