Dehydrogenation reactions of cyclic C(2)B(2)N(2)H(12) and C(4)BNH(12) isomers

The Journal of Physical Chemistry. a
Myrna H MatusDavid A Dixon

Abstract

The energetics for different dehydrogenation pathways of C(2)B(2)N(2)H(12) and C(4)BNH(12) cycles were calculated at the B3LYP/DGDZVP2 and G3(MP2) levels with additional calculations at the CCSD(T)/complete basis set level. The heats of formation of the different isomers were calculated from the G3(MP2) relative energies and the heats of formation of the most stable isomers of c-C(2)B(2)N(2)H(6), c-C(2)B(2)N(2)H(12), and c-C(4)BNH(12) at the CCSD(T)/CBS including additional corrections together with the previously reported value for c-C(4)BNH(6). Different isomers were analyzed for c-C(2)B(2)N(2)H(x) and c-C(4)BNH(x) (x = 6 and 12), and the most stable cyclic structures were those with C-C-B-N-B-N and C-C-C-C-B-N sequences, respectively. The energetics for the stepwise loss of three H(2) were predicted, and the most feasible thermodynamic pathways were found. Dehydrogenation of the lowest energy c-C(2)B(2)N(2)H(12) isomer (6-H(12)) is almost thermoneutral with DeltaH(3dehydro) = 3.4 kcal/mol at the CCSD(T)/CBS level and -0.6 kcal/mol at the G3(MP2) level at 298 K. Dehydrogenation of the lowest energy c-C(4)BNH(12) isomer (7-H(12)) is endothermic with DeltaH(3dehydro) = 27.9 kcal/mol at the CCSD(T)/CBS level and 23.5 kcal/mol at...Continue Reading

References

May 10, 2005·Angewandte Chemie·Anna GutowskaTom Autrey
Oct 13, 2005·Chemical Reviews·Zhongfang ChenPaul von Ragué Schleyer
Jul 13, 2006·The Journal of Physical Chemistry. a·Lisa PollackDavid A Dixon
Nov 28, 2006·The Journal of Physical Chemistry. a·Daniel J Grant, David A Dixon
Nov 30, 2006·Angewandte Chemie·Frances H StephensDavid A Dixon
Apr 21, 2007·The Journal of Physical Chemistry. a·Myrna H MatusDavid A Dixon
Jun 15, 2007·The Journal of Physical Chemistry. a·Amir Karton, Jan M L Martin
Jun 20, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·Frances H StephensR Tom Baker
Dec 1, 2007·The Journal of Physical Chemistry. a·Minh Tho NguyenDavid A Dixon
Aug 14, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Vencislav M ParvanovTom Autrey
Dec 24, 2008·Angewandte Chemie·Adam J V MarwitzShih-Yuan Liu
Jan 30, 2009·The Journal of Physical Chemistry. a·Daniel J Grant, David A Dixon
Mar 14, 2009·Chemical Reviews·Daniela TapuChristopher Roe
May 9, 2009·The Journal of Physical Chemistry. a·Daniel J GrantDavid A Dixon

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Citations

Mar 11, 2010·Journal of the American Chemical Society·Patrick G CampbellShih-Yuan Liu
Nov 26, 2015·Chemistry : a European Journal·Amit KumarAndrew S Weller
Jun 11, 2015·Angewandte Chemie·Richard J BurfordShih-Yuan Liu
Dec 3, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Sean M WhittemoreDavid A Dixon
Oct 22, 2014·Chemistry : a European Journal·Marija Baranac-Stojanović
Jul 4, 2015·Physical Chemistry Chemical Physics : PCCP·B BhattacharyaU Sarkar
Nov 11, 2011·Journal of the American Chemical Society·Wei LuoShih-Yuan Liu
Aug 7, 2013·Journal of the American Chemical Society·Eric R AbbeyShih-Yuan Liu
Oct 12, 2010·Organic & Biomolecular Chemistry·Holger F Bettinger, Matthias Filthaus
Dec 15, 2010·Journal of the American Chemical Society·Patrick G CampbellShih-Yuan Liu
Jan 10, 2018·Journal of the American Chemical Society·Zachary X Giustra, Shih-Yuan Liu

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