Theoretical study on the phenyl torsional potentials of trans-diphenyldiphosphene

The Journal of Physical Chemistry. a
Yoshiaki Amatatsu

Abstract

The phenyl torsional potentials of trans-diphenyldiphosphene ( trans-phosphobenzene; t-DPP), which is an analogue of trans-azobenzene ( t-AZB), have been examined by means of ab initio complete active space self-consistent field (CASSCF) calculations. Though the electronic structures of t-DPP are similar to those of t-AZB, the phenyl torsional potentials are different from each other. In S 0, the potential energy curve of t-DPP has double minima at nonplanar conformations with C 2 and C i symmetries, while that of t-AZB has only minimum at a planar conformation with C 2 h . In S 1, the phenyl torsion of t-AZB is impeded from a planar geometry more than that in S 0. On the other hand, the phenyl torsion of t-DPP is promoted so that the phenyl groups are perpendicularly twisted against the PP double bond around the Franck-Condon region. Comments on the experimental findings of realistic diphosphenes protected by bulky substituents are also made.

References

Apr 17, 2003·Angewandte Chemie·François Mathey
Feb 26, 2004·Journal of the American Chemical Society·Rhett C Smith, John D Protasiewicz
May 3, 2007·The Journal of Physical Chemistry. a·Hisn-Mei ChengSan-Yan Chu

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Citations

Jul 3, 2009·Journal of the American Chemical Society·David V PartykaJohn D Protasiewicz
Jun 6, 2009·The Journal of Physical Chemistry. a·Huo-Lei PengM C Simpson
May 11, 2016·Journal of the American Chemical Society·Allison S WalkerAlanna Schepartz
Mar 13, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Akihiro TsurusakiKen Kamikawa
Sep 28, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Huo-Lei PengM Cather Simpson
Jul 15, 2009·The Journal of Physical Chemistry. a·Tongxiang LuHenry F Schaefer
Jan 16, 2010·Organic Letters·Xue-Li GengSascha Ott
Sep 15, 2010·The Journal of Physical Chemistry. a·Tongxiang LuHenry F Schaefer

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