Chloro-methane calculations

Calculations used to obtain a crude idea of the solvent influence by means of the Huron-Claverie method show that due to the transition from the gas phase to the solvent CH2C12, a distinct reduction of the energy gain occurs during the recombination of the free ions into neutral species. This means that the free ions are stabilized (AE stands for the energy change during the transfer from the gas phase to di-chloro methane solution) ... 

Adams and Clark78 used a large basis set of better than DZ quality and calculated core binding energies and shifts for several fluoro- and chloro-methanes, including CF4. These were obtained using Koopmans theorem, hole state calculations, and equivalent cores calculations,79 the latter giving the best results for minimal basis sets, but there was little difference between the three methods for the more extended basis sets. NF4+ was also studied in this paper. 

A general definition of the Quantum Molecular Similarity Measure is reported. Particular cases of this definition are discussed, drawing special attention to the new definition of Gravitational-like Quantum Molecular Similarity Measures. Applications to the study of fluoromethanes and chloro-methanes, the Carbonic Anhydrase enzyme, and the Hammond postulate are presented. Our calculations fully support the use of Quantum Molecular Similarity Measums as an efficient molecular engineering tool in order to predict physical properties, lMok>gical and pbarraacdogical activities, as well as to interpret complex chemical problems. 

Dipole moments of diatomic molecules can be calculated directly. In more complex molecules, vector addition of the individual bond dipole moments gives the net molecular dipole moment. However, it is usually not possible to calculate molecular dipoles directly from bond dipoles. Table 3.8 shows experimental and calculated dipole moments of chloro-methanes. The values calculated from vectors use C—H and C—Cl bond dipole moments of 1.3 X 10 ° and 4.9 X 10 C m, respectively, and tetrahedral bond angles. Clearly, calculating dipole moments is more complex than simply adding the vectors for individual bond moments. However, for many purposes, a qualitative approach is sufficient. 

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