Abstract
Based on general principles of quantum theory of chemical transformations for polyatomic molecules, the notion of the reaction center (RC) was revised. The presence of RCs is a necessary condition for occurrence of all types of chemical transformations in complex systems. The physical picture of processes in RCs, conditions for maximum probability of transformations, the local character of a chemical reaction and its relation to the characteristic vibrations, and the methods of a priori search for RCs based on normal coordinate analysis of coupled states and on calculations of overlap integrals between vibrational wave functions were studied. Specific features of manifestation of characteristic vibrations in vibrational and vibronic spectra were investigated and the possibility of search for RCs using optical spectroscopy was considered.
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References
L. R. Khundkar, R. A. Markus, and A. H. Zewail, J. Phys. Chem., 1983, 87, 2473.
E. D. Potter, J. L. Herek, S. Pedersen, Q. Liu, and A. H. Zewail, Nature, 1992, 355, 66.
J. S. Baskin, L. Baňares, S. Pedersen, and A. H. Zewail, J. Phys. Chem., 1996, 100, 11920.
Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems, Ed. M. Chergui, World Scientific, Singapore, 1996.
A. H. Zewail, Adv. Chem. Phys., 1997, 101, 892.
D. Zhong, E. W.-G. Diau, T. M. Bernhargt, S. De Feyter, J. D. Roberts, and A. H. Zewail, Chem. Phys. Lett., 1998, 298, 129.
A. N. Petrukhin, S. A. Antipin, F. E. Gostev, V. S. Marevtsev, A. A. Titov, D. G. Tovbin, V. A. Barachevskii, Yu. P. Strokach, and O. M. Sarkisov, Khim. Fiz. [Chem. Phys.], 2000, 19, 90 (in Russian).
The Reaction Path in Chemistry: Current Approaches and Perspectives, Ed. D. Heidrich, Kluwer, Dordrecht, 1995.
M. E. Tuckerman, P. J. Ungar, T. von Rosenvinge, and M. I. Klein, J. Phys. Chem., 1996, 100, 12788.
D. Reichardt, V. Bonacic-Koutecky, P. Fantucci, and J. Jellinek, Chem. Phys. Lett., 1997, 279, 129.
G. Li and W. L. Hase, J. Am. Chem. Soc., 1999, 121, 7124.
T. Horii, Y. Abe, and R. Nakao, J. Photochem. Photobiol. A, 2001, 144, 119.
Sh. Li, X. Yu, Zh. Xu, Z. Li, and Ch. Sun, J. Mol. Struct. (THEOCHEM), 2001, 540, 221.
R. M. Aminova and E. Ermakova, Chem. Phys. Lett., 2002, 359, 184.
V. I. Gol’danskii, L. I. Trakhtenberg, and V. I. Flerov, Tunnel’nye Yavleniya v Khimicheskoi Fizike [Tunnelling Phenomena in Chemical Physics], Nauka, Moscow, 1986, 293 pp. (in Russian).
R. P. Bell, The Tunnel Effect in Chemistry, Chapman and Hall, London, 1980.
S. Sato, Chem. Phys., 2005, 315, 65.
B. Jing, J.-Y. Liu, Z.-S. Li, Y. Wang, L. Wang, H.-Q. He, and C.-C. Sun, J. Mol. Struct. (THEOCHEM), 2005, 732, 225.
L. A. Gribov, Ot teorii spektrov k teorii khimicheskikh prevrashchenii [From Theory of Spectra to Theory of Chemical Transformations], Editorial URSS, Moscow, 2001, 365 pp. (in Russian).
B. I. Stepanov, Vestn. Akad. Nauk Belorusskoi SSR [Bull. Acad. Sci. Belorussian SSR], 1972, 3, 67 (in Russian).
L. A. Gribov, Zh. Fiz. Khim., 2001, 75, 83 [Russ. J. Phys. Chem., 2001, 75 (Engl. Transl.)].
L. A. Gribov, Zh. Fiz. Khim., 2001, 75, 290 [Russ. J. Phys. Chem., 2001, 75 (Engl. Transl.)].
L. A. Gribov, Zh. Fiz. Khim., 2001, 75, 573 [Russ. J. Phys. Chem., 2001, 75 (Engl. Transl.)].
L. A. Gribov, Zh. Fiz. Khim., 2001, 75, 1403 [Russ. J. Phys. Chem., 2001, 75 (Engl. Transl.)].
L. A. Gribov, Zh. Fiz. Khim., 2001, 75, 1638 [Russ. J. Phys. Chem., 2001, 75 (Engl. Transl.)].
L. A. Gribov, Zh. Fiz. Khim., 2001, 75, 1775 [Russ. J. Phys. Chem., 2001, 75 (Engl. Transl.)].
V. I. Baranov and L. A. Gribov, Izv. Akad. Nauk, Ser. Khim., 2003, 763 [Russ. Chem. Bull., Int. Ed., 2003, 52, 802 (Engl. Transl.)].
V. I. Baranov, M. V. Zavalii, and L. A. Gribov, Zh. Prikl. Spektrosk., 2003, 70, 628 [Russ. J. Appl. Spectr., 2003, 70 (Engl. Transl.)].
V. I. Baranov and L. A. Gribov, Zh. Prikl. Spektrosk., 2003, 70, 735 [Russ. J. Appl. Spectr., 2003, 70 (Engl. Transl.)].
V. I. Baranov and L. A. Gribov, Zh. Fiz. Khim., 2004, 78, 2180 [Russ. J. Phys. Chem., 2004, 78 (Engl. Transl.)].
V. I. Baranov and L. A. Gribov, Zh. Prikl. Spektrosk., 2004, 71, 421 [Russ. J. Appl. Spectr., 2004, 71 (Engl. Transl.)].
V. I. Baranov, M. V. Zavalii, and L. A. Gribov, Zh. Prikl. Spektrosk., 2004, 71, 295 [Russ. J. Appl. Spectr., 2004, 71 (Engl. Transl.)].
V. I. Baranov and L. A. Gribov, Zh. Fiz. Khim., 2005, 79, 1265 [Russ. J. Phys. Chem., 2005, 79 (Engl. Transl.)].
L. A. Gribov, V. I. Baranov, and M. V. Zavalii, Russ. J. Phys. Chem., 2005, 79, S154.
M. J. S. Dewar and R. C. Dougherty, The PMO Theory of Organic Chemistry, Plenum Press, New York, 1975.
L. A. Gribov, V. I. Baranov, and D. Yu. Zelentsov, Elektronno-kolebatel’nye spektry mnogoatomnykh molekul. Teoriya i metody rascheta [Vibronic Spectra of Polyatomic Molecules. Theory and Computational Methods], Nauka, Moscow, 1997, 475 pp. (in Russian).
L. A. Gribov, Dokl. Akad. Nauk SSSR, 1987, 292, 1161 [Dokl. Chem., 1987 (Engl. Transl.)].
L. A. Gribov and N. I. Prokof’eva, Zh. Prikl. Spektrosk., 1987, 46, 603 [J. Appl. Spectr. USSR, 1987, 46 (Engl. Transl.)].
M. V. Vol’kenshtein, L. A. Gribov, M. A. El’yashevich, and B. I. Stepanov, Kolebaniya Molekul [The Vibrations of Molecules], Nauka, Moscow, 1972, 700 pp. (in Russian).
L. A. Gribov, Dokl. Akad. Nauk, 2005, 404, 54 [Dokl. Chem., 2005 (Engl. Transl.)].
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1267–1273, August, 2006.
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Gribov, L.A., Baranov, V.I. & Dement’ev, V.A. On the theory of processes in reaction centers of polyatomic molecules. Russ Chem Bull 55, 1315–1321 (2006). https://doi.org/10.1007/s11172-006-0420-y
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DOI: https://doi.org/10.1007/s11172-006-0420-y