8th Congress on Electronic Structure: Principles and by Juan J. Novoa, Manuel F. Ruiz López

By Juan J. Novoa, Manuel F. Ruiz López

This quantity collects examine findings offered on the eighth version of the digital constitution: rules and purposes (ESPA-2012) overseas convention, held in Barcelona, Spain on June 26-29, 2012. The contributions disguise learn paintings on equipment and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technological know-how. initially released within the magazine Theoretical Chemistry debts, those extraordinary papers at the moment are on hand in a hardcover print layout, in addition to a distinct digital version. This quantity offers worthwhile content material for all researchers in theoretical chemistry, and may specially gain these examine teams and libraries with restricted entry to the journal.

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However, this is not the case for the acetylene bridge diradical, where no nodal planes, but rather nodal surfaces appear to separate the a- and b-spin densities in the bridge moiety. Given the negligible spin density in the ethane bridge diradical, a unique orientation, coinciding with the one from Fig. 1c is displayed in Fig. 2c. In Table 2 we display the energies, the expectation D E values b S 2 and the coupling constants JAB computed with Reprinted from the journal 4 Concluding remarks and perspectives In this work, we have presented a detailed electronic structure analysis of three diradicals derived from the connection of two icosahedral carborane radicals CB11H12Á through the cage carbon atom with acetylene, ethylene and ethane bridge units.

For simplicity, the amide or carbamide derivative interacting with CO2 will be referred to as ‘‘substrate’’. In the case of complexes I and III, our results generalize what we had already found for aldehydes (only I complexes are formed in that case), ketones and esters. In complexes of type I, the main interactions are (1) a typical LB–LA donor–acceptor interaction, in which the Reprinted from the journal 39 123 Theor Chem Acc (2013) 132:1326 functionalizing groups for increasing the solubility of large molecules in supercritical CO2.

Single-point energies were computed using the MP2/aug-cc-pVTZ level on the geometries that were optimized at the MP2/aug-cc-pVDZ level. The interaction energies of the complexes were then calculated as the 34 Reprinted from the journal Theor Chem Acc (2013) 132:1326 are also possible, but in principle, they should be less stable than I and have not been considered here. As it has been already discussed [26–28], in complexes of type I, CO2 behaves as a LA, whereas the carbonyl compound plays the role of a LB.

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