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Preparation and Reactivity of a Triphosphenium Bromide Salt: A Convenient and Stable Source of Phosphorus(I)
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Published on: November 22, 2016

Diphosphene and diphosphinylidene.

Tongxiang Lu1, Andrew C Simmonett, Francesco A Evangelista

  • 1Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.

The Journal of Physical Chemistry. A
|July 15, 2009
PubMed
Summary
This summary is machine-generated.

The study identifies planar trans-HPPH diphosphene as the most stable P(2)H(2) isomer. It details the energetics and transition states for isomerization, providing crucial data for phosphorus chemistry.

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Area of Science:

  • Computational chemistry
  • Theoretical inorganic chemistry
  • Phosphorus chemistry

Background:

  • Investigating the structures and energetics of phosphorus-hydrogen compounds is crucial for understanding their reactivity.
  • P(2)H(2) isomers and their isomerization pathways are not fully characterized.
  • Accurate theoretical predictions are needed to guide experimental efforts.

Purpose of the Study:

  • To systematically investigate the equilibrium structures of P(2)H(2) isomers and their isomerization transition states.
  • To predict key properties like geometry, energy, dipole moment, and vibrational frequencies.
  • To determine the global minimum structure and the energy barriers for isomerization reactions.

Main Methods:

  • Self-consistent-field (SCF) theory and coupled cluster (CC) methods were employed.
  • A wide range of basis sets were utilized for high accuracy.
  • Multireference methods (CASSCF, MRCI, CASPT2, Mk-MRCCSD) were used for transition states with multireference character.

Main Results:

  • Planar trans-HPPH diphosphene was confirmed as the global minimum, 3.2 kcal mol(-1) below cis-HPPH.
  • Diphosphinylidene (PPH(2)) was found to be 25.2 kcal mol(-1) above the global minimum.
  • The trans-cis isomerization barrier via internal rotation was calculated to be 35.2 kcal mol(-1).
  • A nonplanar transition state for trans-HPPH to diphosphinylidene isomerization was predicted with a barrier of 48.2 kcal mol(-1).

Conclusions:

  • The study provides a comprehensive theoretical characterization of P(2)H(2) isomers and isomerization pathways.
  • Accurate energetic data and structural parameters were obtained using advanced computational methods.
  • These findings offer valuable insights into the stability and reactivity of phosphorus-containing molecules.