By Juan J. Novoa, Manuel F. Ruiz López
This quantity collects study findings awarded on the eighth version of the digital constitution: ideas and purposes (ESPA-2012) foreign convention, held in Barcelona, Spain on June 26-29, 2012. The contributions disguise learn paintings on tools and basics of theoretical chemistry, chemical reactivity, bimolecular modeling, and fabrics technological know-how. initially released within the magazine Theoretical Chemistry debts, those amazing papers are actually on hand in a hardcover print structure, in addition to a unique digital variation. This quantity offers necessary content material for all researchers in theoretical chemistry, and should specifically profit these learn teams and libraries with constrained entry to the journal.
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Additional info for 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012): A Conference Selection from Theoretical Chemistry Accounts
In organic, biochemical and pharmaceutical synthesis and in analytical chemistry, important advances in this domain are related to the use of solvents that can be valid alternatives to hazardous organic solvents. In the last decades, a large emphasis has been given to the use of carbon dioxide under supercritical conditions, since the mild temperature and pressure conditions of the ﬂuid can easily be controlled to improve its capacity to solubilize small organic compounds. On the other hand, the solubility of larger molecules and of polar compounds in this medium is generally very low.
These results are useful in providing the trends which should be expected in the geometry changes upon excitation. It is important, however, not to forget the well-known poor performance of CASSCF for the description of hydrogen-bonded structures. Hence, the CASSCF geometries and electron densities of Figs. 3 and 4 are only qualitatively interesting. A quantitatively meaningful description requires a method capable of accurately characterizing excited states and at the same time including dynamic correlation.
As shown in Table 2, the ground state in all three diradicals always corresponds to the estimated singlet state, although the triplet state lies very close in energy with J’s in the order (in absolute value): J(ethylene) ) J(acetylene) [ J(ethane). The ethylene bridge (Fig. 1b) thus provides a ‘‘strong’’ interaction between the unpaired electrons in the isolated carborane cage radicals CB11H12Á, which agrees with the local spin values above described for this compound. In the case of the ethane bridge (Fig.