Abstract
The possibility of building and using a simplified model with constant (time-invariant) reaction probabilities for rapid simulation of photochemical processes with the required reliability of the prediction has been shown. A relation between the probabilities of transformations and fundamental molecular characteristics (optical transition probabilities and quantum beat frequencies referring to a nonradiative reaction transition) that can be quantitatively determined with a good degree of certainty has been revealed. For monomolecular isomerization reactions as an example, the attainable level of the accuracy of prediction by the simple model has been estimated, which has been shown to be ∼10% in most cases. It is important that the prediction of the order of magnitude of the key characteristics of photochemical processes, such as quantum yield and the reaction rate, is definitely correct as is required in most applications of photochemistry.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Terenin, A.N., Fotonika molekul krasitelei i rodstvennykh organicheskikh soedinenii (Photonics of Dyes and Related Organic Compounds), Leningrad: Nauka, 1967.
Turro, N.J., Molecular Photochemistry, New York: Benjamin, 1965.
Calvert, J.G. and Pitts, J.N., Photochemistry, New York: Wiley, 1966.
Bagdasar’yan, Kh.S., Dvukhkvantovaya fotokhimiya (Two-Quantum Photochemistry), Moscow: Nauka, 1976.
Chibisov, A.K., Usp. Khim., 1981, vol. 50, no. 7, p. 1169.
Molin, Yu.N., Panfilov, Yu.N., and Petrov, A.K., Infrakrasnaya fotokhimiya (Infrared Photochemistry), Novosibirsk: Nauka, 1985.
Wayne, R.P., Principles and Applications of Photochemistry, Oxford: Oxford Univ. Press, 1988, 2nd ed.
Michl, J. and Bonacic-Koutecky, V., Electronic Aspects of Organic Photochemistry, New York: Wiley, 1991.
Klessinger, M. and Michl, J., Excited States and Photo-Chemistry of Organic Molecules, New York: Wiley-VCH, 1995.
Surface Photochemistry, Anpo, M., Ed., New York: Wiley, 1996.
Maier, G.V., Artyukhov, V.Ya., Bazyl’, O.K., Kopylova, T.N., Kuznetsova, R.T., Rib, N.R., and Sokolova, I.V., Elektronno-vozbuzhdennye sostoyaniya i fotokhimiya organicheskikh soedinenii (Electronically Excited States and Photochemistry of Organic Compounds), Novosibirsk: Nauka, 1997.
Coyle, J.D., Introduction to Organic Photochemistry, New York: Wiley, 1998.
Advances in Photochemistry, vol. 29, Neckers, D.C., Jenks, W.S., and Wolff, T., Eds., Hoboken, NJ: Wiley, 2007.
Turro, N.J., Ramamurthy, V., and Scaiano, J.C., Principles of Molecular Photochemistry: An Introduction, Mill Valley, CA: University Science Books, 2009.
Wardle, B., Principles and Applications of Photochemistry, New York: Wiley, 2009.
Klan, P. and Wirz, J., Photochemistry of Organic Compounds: From Concepts to Practice, Chichester: Wiley, 2009.
Supramolecular Photochemistry: Controlling Photochemical Processes, Ramamurthy, V. and Inoue, Y., Eds., Hoboken, NJ: Wiley, 2011.
Gribov, L.A. and Baranov, V.I., Teoriya i metody rascheta molekulyarnykh protsessov: spektry, khimicheskie prevrashcheniya i molekulyarnaya logika (Theory and Methods of Calculation of Molecular Processes: Spectra, Chemical Transformations, and Molecular Logics), Moscow: KomKniga, 2006.
Gribov, L.A. and Baranov, V.I., High Energy Chem., 2010, vol. 44, no. 6, p. 462.
Baranov, V.I., Gribov, L.A., Dridger, V.E., Iskhakov, M.Kh., and Mikhailov, I.V., High Energy Chem., 2009, vol. 43, no. 5, p. 362.
Baranov, V.I., Gribov, L.A., Dridger, V.E., Iskhakov, M.Kh., and Mikhailov, I.V., High Energy Chem., 2009, vol. 43, no. 6, p. 489.
Baranov, V.I., Gribov, L.A., Dridger, V.E., and Mikhailov, I.V., High Energy Chem., 2010, vol. 44, no. 3, p. 181.
Baranov, V.I., Gribov, L.A., Iskhakov, M.Kh., and Mikhailov, I.V., High Energy Chem., 2010, vol. 44, no. 4, p. 277.
Baranov, V.I., Gribov, L.A., Iskhakov, M.Kh., and Mikhailov, I.V., High Energy Chem., 2011, vol. 45, no. 6, p. 486.
Baranov, V.I., Gribov, L.A., Mikhailov, I.V., and Poteshnaya, N.I., High Energy Chem., 2014, vol. 48, no. 1, p. 30.
Baranov, V.I., Gribov, L.A., and Pavlyuchko, A.I., Khim. Vys. Energ., 2013, vol. 47, no. 1, p. 52.
Gribov, L.A. and Baranov, V.I., Ot molekul k zhizni (From Molecules to Life), Moscow: Krasand, 2012.
Gribov, L.A., Baranov, V.I., and Dement’ev, V.A., Izv. Akad. Nauk, Ser. Khim., 2006, no. 8, p. 1267.
Gribov, L.A., Baranov, V.I., and Zelentsov, D.Yu., Elektronno-kolebatel’nye spektry mnogoatomnykh molekul. Teoriya i metody rascheta (Vibronic Spectra of Polyatomic Molecules: Theory and Calculation Methods), Moscow: Nauka, 1997.
Felker, P.M. and Zewail, A.H., Chem. Phys. Lett., 1983, vol. 102, p. 113.
Felker, P.M. and Zewail, A.H., Phys. Rev. Lett., 1984, vol. 53, p. 501.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.I. Baranov, L.A. Gribov, 2014, published in Khimiya Vysokikh Energii, 2014, Vol. 48, No. 6, pp. 459–466.
Rights and permissions
About this article
Cite this article
Baranov, V.I., Gribov, L.A. A simple model for predicting the course of photochemical reactions. High Energy Chem 48, 363–370 (2014). https://doi.org/10.1134/S0018143914060022
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0018143914060022