Energetics of Nonbonded Ortho Interactions in Alkylbenzenes

The gas-phase enthalpies of formation for a set of ortho-substituted alkylbenzenes were obtained from CCSD(T*)-F12 and W1-F12 calculations. Most values are in keeping with available experimental data. The gas-phase enthalpies of formation of 1-ethyl-2-propylbenzene, 1-ethyl-2-isopropylbenzene, 1,2-d...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2873-2878
Hauptverfasser:	Agapito, Filipe, Santos, Rui C., Martinho Simões, José A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkylbenzenes Approximation Atomic and molecular physics Bonding Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Coupled cluster theory Electronic structure of atoms, molecules and their ions: theory Enthalpy Estimates Exact sciences and technology Formations Mathematical analysis Physical chemistry Physics
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