Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study

The variation in the singlet–triplet energy gap of diphenylcarbene (DPC) upon interaction with hydrogen (water and methanol) or halogen bond (XCF3, X = Cl, Br, I) donors to form van der Waals (vdW) complexes is investigated in relation to the electrostatic and dispersion components of such intermole...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (24), p.5081-5090
Hauptverfasser:	Ghafarian Shirazi, Reza, Neese, Frank, Pantazis, Dimitrios A, Bistoni, Giovanni
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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