Carbon energy decomposition

Prompted by the above finding, Fernandez et al, have made a theoretical study with respect to the symmetry of ions with general formula 163. On the basis of energy decomposition analysis, only elements more electropositive than carbon (groups 13,14, and Be) have been found to form stable symmetrical structures. 

Table 4.2 Energy decomposition analysis at BP86/TZ2P with the EDA-NOCV method of the carbon-ligand interactions in carbodiphosphorane C(PPh3)j and carbodicarbene C(NHC =)2. All values in kcal mol .

Since VC has a smaller lowest unoccupied molecular orbital (LUMO) energy due to the presence of a double bond in its structure, it is considered to be more susceptible to reduction than other carbonates such as EC and DMC. The reduction potential of VC is higher than those of other carbonate solvents, as given in Eig. 4.2, which were measured on a gold electrode in tetrahydrofuran (THE) solvent. " It is interpreted that the reductive decomposition of VC precedes the carbonate solvent decomposition, and the resultant good SEI film on the anode protects the further solvent decomposition and the graphite exfoliation by solvent co-intercalation. ... 

Ma, B., Balachandran, U., Chao, C. C., Park, J. H., Segre, C. U. (1997). Oxygen permeation in Sr—Fe—Co—O dense cetamic membranes. British Ceramic Transactions, 73, 169—177. Mahesh, S., Akira, K. (2010). Carbon dioxide decomposition by plasma methods and apphcation of high energy and high density plasmas in material processing and nano-stmctures. Transactions of JWRI39, 11—25. 

For an endothermic reaction, such as the decomposition of calcium carbonate, energy as heat shows up on the reactant side of the equation. 

For Inter Molecular Perturbation Theory (IMPT) see Hayes, I. C. Stone, A. J. An intermolecular perturbation theory for the region of moderate overlap, Mol. Phys. 1984, 53, 83-105 papers of this kind, however, contain a large amount of theoretical and mathematical detail and are not transparent to the uninitiated. For Symmetry-Adapted Perturbation Theory (SAPT) see e.g. Bukowski, R. Szalewicz, K. Chabalovski, C. F. Ab initio interaction potentials for simulations of dinitramine solutions in supercritical carbon dioxide with cosolvents, J. Phys. Chem. 1999, A103, 7322-7340, and references therein. The Morokuma decomposition scheme is described in Kitaura, K. Morokuma, K. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation, Int. J. Quantum Chem. 1976,10, 325-340. 

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