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DIBAG TIBA
w1 = k1 x1 − k−1 x22 ; w2 = k3 x2 x14 ;
Specifi-cation I (Scheme 1) w1 = k1 x1 − k−1 x22 ; w2 = k2 x2 x5 − k−2 x8 ;
w3 = k4 x12 ; w4 = k2 x2 x5 − k−2 x8 ;
w1 = k1 x1 − k−1 x22 ; w2 = k2 x1 x5 ; w1 = k1 x1 − k−1 x22 ; w2 = k5 x2 x14 ;
Specifi-cation II (Scheme 2)
w3 = k 3 x 2 x 5 ; w3 = k4 x1 x14 ;
DIBAH OLEFINS
w1 = k1 x1 − k−1 x22 ; w2 = k5 x2 x9 ; w1 = k1 x1 − k−1 x22 ;
Specifi-cation I (Scheme 1) w3 = k6 x9 x10 ; w4 = k4 x12 ; w2 = k7 x2 x3 ; w3 = k8 x2 x3 ;
w5 = k2 x2 x5 − k−2 x8 ; w4 = k9 x5 x7 ; w5 = k2 x2 x5 − k−2 x8 ;
w1 = k1 x1 − k−1 x22 ; w2 = k9 x2 x3 ;
w1 = k1 x1 − k−1 x22 ; w2 = k7 x2 x9 − k−7 x5 x10 ;
w3 = k10 x4 x5 ; w4 = k11 x7 x5 ;
Specification II (Scheme 2) w3 = k6 x1 x9 ; w4 = k8 x10 x9 ;
w5 = k2 x1 x5 ; w6 = k3 x2 x5 ;
w5 = k3 x2 x5 ; w6 = k2 x1 x5 ;
w7 = k12 x8 x3 ;
w1 = k13 x15 x9 − k−13 x18 x11 ; w2 = k14 x18 x9 ; w3 = k8 x10 x9 ; w4 = k−1 x22 − k1 x1 ;
w5 = k9 x2 x3 ; w6 = k2 x1 x5 ; w7 = k3 x2 x5 ; w8 = k12 x8 x3 ; w9 = k10 x4 x5 ;
General reaction (Scheme 3) w10 = k6 x1 x9 ; w11 = k11 x7 x5 ; w12 = k15 x7 x9 ;
w13 = k16 x6 x11 − k−16 x19 x9 ; w14 = k17 x15 x5 − k−17 x10 ;
w15 = k−7 x10 x5 − k7 x2 x9 .
10 120
0 80
3
ln k
tions. On the base of computational experiment results dio electronics industries, has been examined. Software
dimeric structure of the key complex of reaction has on calculation of kinetic parameters and induction peri-
been established. ods for metal-complex catalysis reactions has been ap-
(2) Intermediate stages of OHR based on the first plied in experimental laboratories of IPC RAS for con-
specification. On the base of computational experiment struction of kinetic models for commercially significant
results temperature of dislocation of the dimeric form chemical reactions, such as benzol alkylation by ethy-
into monomer has been determined, and existence of lene over a ceolite catalyst, refinement of pyromellitic
inverse reaction of this complex transition to an active dianhydride obtaining from durene.
(with respect to olefins) monomer has been established.
(3) General reaction of OHR by DIBAH based on This paper was presented at the 11th Conference on
the second specification of original overall stages. Dynamical Systems—Theory and Applications, December 5-
On the base of developed kinetic models mathemat- 8, 2011, Lodz, Poland.
ical conditions for occurrence and development of induc-
tion period adequate to chemical sense of the process 1. F. Sato, S. Sato, and M. Sato, J. Organomet. Chem. 122, 25
have been formulated. Dependence of induction period (1976).
on catalyst amount has been determined. 2. E. Negishi, and T. Tetrahedron Lett. 21, 1501 (1980).
Thus, one of the key reactions of metal-complex 3. E. Y. Pankratiev, and T. V. Tyumkina, DFT simulation of
Al, Zr-complex as a key intermediate in the catalytic reaction
catalysis and metalloorganic synthesis, which creates of olefins hydroalumination, in: Abstracts of V-th Conference
new outlook for development of untraditional chemical “Molecular Modeling”, Moscow, 2007.
technologies for obtaining of new materials, catalysts, 4. I. M. Gubaidullin, and Yu. B. Lind, Herald of Omsk University
cocatalysts, light-sensitizing coatings for space and ra- 4, 137 (2010).