Carter, W. P. L. and R. Atkinson A computer modeling study of incremental hydrocarbon reactivity, Environ. Soi. Technol.,23,864(1989) [Pg.240]

Lastly, the single-events theory, which was historically designed for the activation of carbon-carbon bonds, does not currently cover the reactivity of C-S and C-N bonds. Some computer models have been produced to represent the possible presence of hetero atoms in hydrocarbon structures. Avenues are therefore open for a very wide field of application, that of HDT reactions and sulphide catalysis. They must nevertheless be based on an in-depth, improved description of the heterolytic mechanisms, also studied (Blanchin et al., 2001) under IFP supervision. [Pg.302]

Due to their demanding synthesis, diamondoids are helpful models to study structure-activity relationships in carbocations and radicals, to develop empirical computational methods for hydrocarbons, and to investigate orientational disorders in molecular crystals as well [5,32]. [Pg.233]

Hough, A. M., and R. G. Derwent, Computer Modeling Studies of the Distribution of Photochemical Ozone Production between Different Hydrocarbons, Atmos. Environ., 21, 2015-2033 (1987). [Pg.936]

The overwhelming majority of the theoretical studies were performed on cluster models of the catalytic site, hi spite of the fact that the role of space confinement and the secondary interactions with the framework atoms is well-known, there are only a few electronic structure calculations on lattice models involving hydrocarbons, using either periodic DFT calculations, or embedding methods. In this brief account of the subject we attempt to overview some of the recent computational results of the literature and present some new data obtained from ab initio DFT pseudopotential plane wave calculations on Cl - C4 alkanes in the chabazite framework. [Pg.96]

The modification of theoretical gas-phase reaction techniques to study gas-surface reactions continues to hold promise. In particular, the LEPS formalism appears to capture a sufficient amount of realistic bonding characteristics that it will continue to be used to model gas-surface reactions. One computational drawback of the LEPS-style potentials is the need to diagonalize a matrix at each timestep in the numerical integration of the classical equations of motion. The size of the matrix increases dramatically as the number of atoms increases. Many reactions of more direct practical interest, such as the decomposition of hydrocarbons on metal surfaces, are still too complicated to be realistically modeled at the present time. This situation will certainly change in the near future as advances in both dynamics techniques and potential energy surfaces continue. [Pg.312]

Lii J-H and N L Allinger 1989. Molecular Mechanics. The MM3 Force Field for Hydrocarbons 2 Vibrational Frequencies and Thermod5mamics Journal of the American Chemical Society 111-8566-8582 London F 1930 Zur Theori und Systematik der Molekularkrafte Zeiischrift fur Physik 63 245-279 Luckhurst G R, R A Stephens and R W Phippen 1990 Computer Simulation Studies of Anisotropic Systems XIX Mesophases Formed by the Gay-Beme Model Mesogen Liquid Crystals 8-451-464 Luque F J, F lias and M Orozco 1990 Comparabve Study of the Molecular Electrostatic Potential Obtained from Different Wavefunctions - Reliability of the Semi-Empirical MNDO Wavefunction Journal of Computational Chemistry 11-416-430. [Pg.250]

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