A G1 and G 2 study of the triplet [&, C, 0, P]+ potential energy surface (PES) has been carried out, along with a study of a number of mechanisms for the reaction of the P+ (3P) ion with methanol. The most stable isomer, which corresponds to the insertion of the phosphorus cation into the C -0 bond of methanol, lies 79.5 k c d m o l below the reactant level. The P+-H3COH ion molecule complex has also a remarkable stability, -72.0 kcdmol, showing that methanol exhibits greater basicity than water or formaldehyde. Bond properties have also been evaluated for all the minima encountered on the PES. Several barrier-free reaction paths have been characterized. The most exothermic channel involves abstraction of H2, although this path is kinetically disfavored. In this sense, the most favored reaction leads to the formation of the doublet POH+ ion with the release of doublet CH3, in agreement with experimental evidence. However, other barrier-free channels were also found, pointing to a variety of possible products for the P+ + H3COH reaction.
The bπ.aσ charge-transfer complex formed by ethyne and chlorine monofluoride has been studied with various approximate pure and hybrid density functional methods and the second-order Møller-Plesset (MP2) theory.The calculations demonstrate that one hybrid method, namely, the so-called B3LYP, leads to reasonably good estimates of the experimentally measured rotational constants. Accordingly, the predicted B3LYP intermolecular distance is found to be also close to the experimental value. This enables us to estimate reliably the intermolecular interaction energy, which is found to be 3.43 kcal/mol. The performance of the various approximate density functionals and the MP2 theory is compared and discussed. Finally, we comment on the analysis of the natural bond orbitals, which has been found to be very valuable to shed light on the nature of the weak intermolecular interaction.
3,3,]ethylene (4a) and 3,3 -[2, 2 -oxy-(4S-methyl-5R-phenyl-1,3,2-oxazaborolidine)-(1,3,2-benzoxazaborolidine)
]ethylene (4b) were synthesized by the reaction of N,N -bis-[(1R,2S)-norephedrine]oxalyl (3a) or N,N -[((1R,2S)-norephedrine
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