Diborene: Generation and Photoelectron Spectroscopy of an Inorganic Biradical

The Journal of Physical Chemistry Letters
Domenik SchleierRoland Mitric

Abstract

Diborenes, R-BB-R', are of current interest in inorganic chemistry because they offer the opportunity to tune the properties of a biradical by modifying the substituents of the diborene parent, HBBH. Here we synthesize the elusive diborene by H atom abstraction from diborane, B2H6, using fluorine atoms and report a vibrationally resolved photoelectron spectrum of the HBBH biradical. The spectrum is interpreted by comparison with high-level ab initio computations, taking into account the Renner-Teller splitting in the X+ 2Π ionic ground state, which show an excellent agreement with the experimental spectrum. An adiabatic ionization energy of 9.080 ± 0.015 eV was determined, and a vibrational progression in the boron-boron stretching vibration of 0.14 eV is visible. This is due to the reduction of bond order upon ionization, accompanied by an increase of the computed boron-boron bond length, RBB, from 1.514 to 1.606 Å.

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Citations

Apr 18, 2019·Physical Chemistry Chemical Physics : PCCP·John M Dyke
Sep 12, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Domenik SchleierIngo Fischer
Dec 20, 2019·Physical Chemistry Chemical Physics : PCCP·D P MukhopadhyayG A Garcia
Jun 27, 2019·The Journal of Physical Chemistry. a·Ivan AntonovLeonid Sheps
Jul 17, 2020·Inorganic Chemistry·Siyuan LiuHolger Braunschweig
Aug 15, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marius GerlachIngo Fischer
Feb 19, 2019·The Journal of Physical Chemistry. a·Engelbert ReuschPatrick Hemberger
Dec 11, 2021·Physical Chemistry Chemical Physics : PCCP·Domenik SchleierIngo Fischer
Jan 14, 2022·Physical Chemistry Chemical Physics : PCCP·Ingo Fischer, Stephen T Pratt

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