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Title: Cyclo-biphenalenyl biradicaloid molecular materials: conformation, rearrangement, magnetism, and thermochromism

Abstract

Cyclo-biphenalenyl biradicaloid molecular materials with chair- and boat-conformations are studied by restricted and broken-symmetry DFT using the M06 family of meta-GGA functionals. The global minima of these molecular materials are magnetically silent due to the sigma-bond connecting the two phenalenyls, while the sigma-bond may undergo low-barrier sigmatropic rearrangements via pi-pi bonded paramagnetic intermediates. The validation of theory is performed for the chair-conformation by comparing the sigma-bonded structures and the rearrangement barriers with experimental data. The boat-conformation is then studied using the validated functional. The electronic spectra of both chair- and boat-conformations are calculated and their applications in thermochromism are discussed.

Authors:
 [1];  [1];  [1];  [2];  [2]
  1. ORNL
  2. Georgetown University
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
986808
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: 9th Interational Symposium on Functional pi-Electron Systems, Atlanta, GA, USA, 20100523, 20100528
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MOLECULES; MOLECULAR STRUCTURE; DENSITY FUNCTIONAL METHOD; CHEMICAL BONDS; MAGNETISM; ELECTRONIC STRUCTURE

Citation Formats

Huang, Jingsong, Sumpter, Bobby G, Meunier, Vincent, Tian, Yong-Hui, and Kertesz, Prof. Miklos. Cyclo-biphenalenyl biradicaloid molecular materials: conformation, rearrangement, magnetism, and thermochromism. United States: N. p., 2010. Web.
Huang, Jingsong, Sumpter, Bobby G, Meunier, Vincent, Tian, Yong-Hui, & Kertesz, Prof. Miklos. Cyclo-biphenalenyl biradicaloid molecular materials: conformation, rearrangement, magnetism, and thermochromism. United States.
Huang, Jingsong, Sumpter, Bobby G, Meunier, Vincent, Tian, Yong-Hui, and Kertesz, Prof. Miklos. 2010. "Cyclo-biphenalenyl biradicaloid molecular materials: conformation, rearrangement, magnetism, and thermochromism". United States.
@article{osti_986808,
title = {Cyclo-biphenalenyl biradicaloid molecular materials: conformation, rearrangement, magnetism, and thermochromism},
author = {Huang, Jingsong and Sumpter, Bobby G and Meunier, Vincent and Tian, Yong-Hui and Kertesz, Prof. Miklos},
abstractNote = {Cyclo-biphenalenyl biradicaloid molecular materials with chair- and boat-conformations are studied by restricted and broken-symmetry DFT using the M06 family of meta-GGA functionals. The global minima of these molecular materials are magnetically silent due to the sigma-bond connecting the two phenalenyls, while the sigma-bond may undergo low-barrier sigmatropic rearrangements via pi-pi bonded paramagnetic intermediates. The validation of theory is performed for the chair-conformation by comparing the sigma-bonded structures and the rearrangement barriers with experimental data. The boat-conformation is then studied using the validated functional. The electronic spectra of both chair- and boat-conformations are calculated and their applications in thermochromism are discussed.},
doi = {},
url = {https://www.osti.gov/biblio/986808}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 2010},
month = {Fri Jan 01 00:00:00 EST 2010}
}

Conference:
Other availability
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