Abstract:
The electronic structure and total energy of various isomeric forms of coelenterazine and coelenteramide have been calculated by quantum chemistry methods both in the single-electron approximation and taking into account correlation effects. It has been shown that the inclusion of electron correlations makes it possible to obtain the structure of the coelenteramide close to the experimentally determined structure, as well as to choose the structure of the coelenterazine CLZ(1H) as the most probable isomeric form.
Citation:
S. G. Ovchinnikov, L. Yu. Antipina, F. N. Tomilin, A. A. Kuzubov, “Effect of electron correlations on the structure of photoprotein substrates”, Pis'ma v Zh. Èksper. Teoret. Fiz., 91:9 (2010), 536–540; JETP Letters, 91:9 (2010), 490–493
Linking options:
https://www.mathnet.ru/eng/jetpl716
https://www.mathnet.ru/eng/jetpl/v91/i9/p536
This publication is cited in the following 2 articles:
E. V. Parfenova, N. V. Slyusarenko, S. V. Kulagin, A. V. Rogova, F. N. Tomilin, E. A. Slyusareva, Bull. Russ. Acad. Sci. Phys., 88:6 (2024), 940
E. V. Parfenova, N. V. Slyusarenko, S. V. Kulagin, A. V. Rogova, F. N. Tomilin, E. A. Slyusareva, Izvestiâ Akademii nauk SSSR. Seriâ fizičeskaâ, 88:6 (2024), 960