Singlet and triplet states of C2–carbenes in a proton rearrangement
Abstract
The effect of singlet–triplet splitting in C2–carbenes on the intermolecular proton rearrangement with minimum activation energies was stated by quantum chemical calculations. It is shown that energy barriers of the proton rearrangement by 1→2 shift mechanism correspond to intersections of potential surfaces of singlet states for vinylidene singlet and the nearest triplet states for ethylidene.
References
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2. Altmann J.A., Csizmadia I.G., Yates K. An Ab Initio Study of Methylcarbene and the Stereochemistry of 1Its Rearrangement to Ethylene. J,Amer.Chem.Soc., 1974, V.96, P.4196–4201. https://doi.org/10.1021/ja00820a023
3. Nguyen M.T.. Heats of Formation on Triplet Ethylene, Ethylidene and Acetylene. 2009, Paper LBNL, 1465 E.
4. Мулдахметов З.М., Минаев Б.Ф., Кецле Г.А. Оптические и магнитные свойства триплетного состояния. АлмаАта: «Наука», 1983, C.263.
5. Lee C., Yang W., Parr R.G. Phys. Rev.B. 1988, V.B37, p.785. https://doi.org/10.1103/PhysRevB.37.785
6. Schlegel H.B., Optimisation of Equilibrium Geometries and Transition Structures. J.Com.Chem. Soc, 1982,–V. 3, P.214.
Published
2011-03-30
How to Cite
Dilmukhambetov, E., Tusupbaev, C., & Kazakbaev, S. (2011). Singlet and triplet states of C2–carbenes in a proton rearrangement. Chemical Bulletin of Kazakh National University, 61(1), 183-188. Retrieved from https://bulletin.chemistry.kz/index.php/kaznu/article/view/885
Section
Other Papers
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