Stability of N18C6H6: triangular versus hexagonal structure

The Journal of Physical Chemistry. a
Anthony PinkstonDouglas L Strout

Abstract

Large nitrogen cage molecules Nx have been previously shown to prefer elongated, cylindrical structures with triangular caps versus more spherical structures composed entirely of pentagons and hexagons. It was argued that this preference derived from the electronic properties of the nitrogen atoms, including the lone pairs. In the current study, the same structural comparison is carried out, with the substitution of C-H-bonding groups for six of the nitrogens. Various substitution patterns on the cylindrical (triangular) and spherical (hexagonal) frameworks are examined. Isomers of N18C6H6 are studied by theoretical calculations to determine the relative stability of triangular versus hexagonal structures, as well as the stability effects of the substitution patterns on each framework. Hartree-Fock theory, density functional theory (PBE1PBE), and perturbation theory (MP2) are employed, in conjunction with the correlation-consistent basis sets of Dunning. Stability trends within each class of molecules and between the two classes of molecules are calculated and discussed.

References

Nov 20, 1996·Inorganic Chemistry·Mikhail N. GlukhovtsevPaul von Ragué Schleyer
Nov 25, 2003·Inorganic Chemistry·Lana Y BruneyDouglas L Strout
Jul 6, 2004·Nature Materials·Mikhail I EremetsReinhard Boehler
Sep 17, 2004·Angewandte Chemie·My-Hang V HuynhRichard Gilardi
Jun 2, 2006·The Journal of Physical Chemistry. a·Douglas L Strout
Dec 22, 2006·The Journal of Physical Chemistry. a·Roshawnda CottrellDouglas L Strout
Jan 1, 2006·Journal of Chemical Theory and Computation·Karleta D ColvinDouglas L Strout
Jul 1, 2005·Journal of Chemical Theory and Computation·Douglas L Strout
Jul 12, 1999·Angewandte Chemie·Karl O ChristeJerry A Boatz

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Citations

Jun 17, 2009·The Journal of Physical Chemistry. a·Kasha CaseyDouglas L Strout
Jul 20, 2014·Journal of Molecular Modeling·Weijie ChiButong Li

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