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Open AccessFeature PaperArticle

Quantum Chemical Calculations on CHOP Derivatives—Spanning the Chemical Space of Phosphinidenes, Phosphaketenes, Oxaphosphirenes, and COP Isomers

1
Department of Organic Chemistry, Faculty of Chemistry, University of Murcia, Campus de Espinardo, 30100 Murcia, Spain
2
Institut of Inorganic Chemistry, Rheinischen Friedrich-Wilhelms-Universiy of Bonn, Gerhard-Domagk-Str. 1, 53121 Bonn, Germany
*
Authors to whom correspondence should be addressed.
Academic Editor: J. Derek Woollins
Molecules 2018, 23(12), 3341; https://doi.org/10.3390/molecules23123341
Received: 16 November 2018 / Revised: 6 December 2018 / Accepted: 16 December 2018 / Published: 17 December 2018
(This article belongs to the Special Issue Main Group Elements in Synthesis)
After many decades of intense research in low-coordinate phosphorus chemistry, the advent of Na[OCP] brought new stimuli to the field of CHOP isomers and derivatives thereof. The present theoretical study at the CCSD(T)/def2-TZVPP level describes the chemical space of CHOP isomers in terms of structures and potential energy surfaces, using oxaphosphirene as the starting point, but also covering substituted derivatives and COP isomers. Bonding properties of the P–C, P–O, and C–O bonds in all neutral and anionic isomeric species are discussed on the basis of theoretical calculations using various bond strengths descriptors such as WBI and MBO, but also the Lagrangian kinetic energy density per electron as well as relaxed force constants. Ring strain energies of the superstrained 1H-oxaphosphirene and its barely strained oxaphosphirane-3-ylidene isomer were comparatively evaluated with homodesmotic and hyperhomodesmotic reactions. Furthermore, first time calculation of the ring strain energy of an anionic ring is described for the case of oxaphosphirenide. View Full-Text
Keywords: main group elements; phosphinidene; phosphaketene; oxaphosphirene; phosphacyanic acid; phosphafulminic acid; oxaphosphirenide; phosphaethynolate main group elements; phosphinidene; phosphaketene; oxaphosphirene; phosphacyanic acid; phosphafulminic acid; oxaphosphirenide; phosphaethynolate
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Rey, A.; Espinosa Ferao, A.; Streubel, R. Quantum Chemical Calculations on CHOP Derivatives—Spanning the Chemical Space of Phosphinidenes, Phosphaketenes, Oxaphosphirenes, and COP Isomers. Molecules 2018, 23, 3341.

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