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We present a combined Molecular Dynamics/Quantum Chemical study of the solvent-mediated electronic coupling between an electron donor and acceptor in a C-clamp molecule. We characterize the coupling fluctuations due to the solvent motion for different solvents (acetonitrile, benzene, 1,3-diisopropyl-benzene) for the charge separation and the charge recombination processes. The time scale for solvent-induced coupling fluctuation is approximately 0.1 ps. The effect of these fluctuations on the observed rate is discussed using a recently developed theoretical model. We show that, while the microscopic charge transfer process is very complicated and its computational modeling very subtle, the macroscopic phenomenology can be captured by the standard models. Analyzing the contribution to the coupling given by different solvent orbitals, we find that many solvent orbitals mediate the electron transfer and that paths through different solvent orbitals can interfere constructively or destructively. A relatively small subset of substrate-solvent configurations dominate contributions to solvent-mediated coupling. This subset of configurations is related to the electronic structure of the C-clamp molecule. 相似文献
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A. P. Popov N. S. Shelekhov O. V. Bandyuk O. B. Ratner T. M. Vember A. O. Rebezov G. I. Lashkov 《Theoretical and Experimental Chemistry》1986,22(2):219-224
Sensitized photooxidation of a series of compounds with an anthracene structure in a block poly(methyl methacrylate) (PMMA) containing a tetrapyrrole pigment (TPP) or anthraquinone dyes as spectral sensitizers, was studied. The values of changes in the molar refraction at equal to 441 and 633 nm were determined experimentally. They satisfactorily agreed with the theoretical values calculated from dispersional relationships. The initial quantum yields of the photooxidation (0ox) of the anthracene compounds were measured both in solution and in PMMA blocks. The lack of correlation between the 0ox values in the solid polymers and in the liquid solution indicates the dominating role of the polymeric matrix in determining the effectiveness of photooxidation process taking place. In the selection of the optimal polymerization conditions for the synthesis of the polymeric blocks, the values of 0ox of certain anthracene compounds can be up to 1. In the series of the anthraquinone dyes used, 1,4-dihydroxy and 2-aminoanthraquinones, whose 0ox reaches the values of 0.2–0.25 have the highest sensitizing ability.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 2, pp. 235–240, March–April, 1986. 相似文献
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We have obtained 2,7-dimethoxy-2,7-dimethyl-3,5-octadiene by the action of thallium(III) nitrate on trans-allo-ocimene.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 5, pp. 1087–1089, May, 1990. 相似文献
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Blinov BB Chu CM Courant ED Crandell DA Kaufman WA Krisch A Nurushev TS Phelps RA Raczkowski DB Ratner LG Wong VK Caussyn DD Derbenev YS Ellison TJ Lee SY Rinckel T Schwandt P Sperisen F Stephenson EJ von Przewoski B Baiod R Minty MG Ohmori C Wienands U 《Physical review letters》1994,73(12):1621-1623
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B. A. Arbuzov Z. G. Isaeva M. G. Belyaeva V. V. Ratner O. N. Kataeva I. A. Litvinov V. A. Naumov 《Russian Chemical Bulletin》1992,41(1):117-119
Oxidation of 2-carene by lead tetraacetate in acetic acid afforded p-menth-1(10),2-dien-7-ol, 2-acetyl-6,6-dimethylbicyclo[3.1.0]hexane, p-menth-2-ene-1,7-diol, p-menth-1-ene-3,7-diol, and 2-(m-tolyl)propanol-2.Deceased.A. M. Butlerov Scientific Research Chemical Institute, V. I. Ul'yanov-Lenin Kazan' State University, 420008 Kazan. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 1, pp. 147–150, January, 1992. 相似文献
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The time-dependent Hartree approximation is applied to intramolecular dynamics of polyatomics with smooth, locally quadratic potential surfaces. It is shown that the full quantum solution is obtained from a certain single self-consistent trajectory. An extremely simple model results, pertinent to intramolecular energy transfer, vibrational lineshapes and unimolecular decay. 相似文献