Carbon-deuterium interaction surface

Other theoretical studies discussed above include investigations of the potential energy profiles of 18 gas-phase identity S 2 reactions of methyl substrates using G2 quantum-chemical calculations," the transition structures, and secondary a-deuterium and solvent KIEs for the S 2 reaction between microsolvated fluoride ion and methyl halides,66 the S 2 reaction between ethylene oxide and guanine,37 the complexes formed between BF3 and MeOH, HOAc, dimethyl ether, diethyl ether, and ethylene oxide,38 the testing of a new nucleophilicity scale,98 the potential energy surfaces for the Sn2 reactions at carbon, silicon, and phosphorus,74 and a natural bond orbital-based CI/MP through-space/bond interaction analysis of the S 2 reaction between allyl bromide and ammonia.17... 

The difference in reactivity was also found for the paramagnetic surface defects -(=Si-0-)3Si radicals [16]. Since the observed effects are due to the difference in the structure of the nearest environment of the surface silicon atom, it is most pronounced when this atom acts as an active site. This difference should cease with an increase in the number of chemical bonds that separate the active site and surface silicon atom of the solid with which it is linked. They are almost absent for the (=Si-0-)3Si-CFl2- CF[2 radical in which the active site is localized on the terminal carbon atom [16]. For this reason, it is desirable to have a probe in the immediate contact with a lattice silicon atom. The Si-H group fits best these requirements. Such groups can be obtained upon the interaction of the silyl-type radicals with the hydrogen or deuterium molecules (cf. Section 6.3). The IR band due to the stretching vibrations of the Si-Fl bonds obtained upon the hydrogenation of silyl radicals ... 

---