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

Conference · Fri Jan 01 00:00:00 EST 2010

OSTI ID:986808

Huang, Jingsong ^[1]; Sumpter, Bobby G ^[1]; Meunier, Vincent ^[1]; Tian, Yong-Hui ^[2]; Kertesz, Prof. Miklos ^[2]

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1. ORNL
2. Georgetown University

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.

• Research Organization: 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 Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 986808
• Resource Relation: Conference: 9th Interational Symposium on Functional pi-Electron Systems, Atlanta, GA, USA, 20100523, 20100528
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
MOLECULES
MOLECULAR STRUCTURE
DENSITY FUNCTIONAL METHOD
CHEMICAL BONDS
MAGNETISM
ELECTRONIC STRUCTURE