Posted on October 21, 2013
In the present talk a new scheme for the electronic structure analysis will be presented; it originates from combining the Extended Transition State (ETS) method with the Natural Orbitals for Chemical Valence (NOCV). The ETS-NOCV charge and energy decomposition scheme makes it not only possible to decompose the deformation density, Dr, into the different components (such as s, p, d, etc.) of the chemical bond, but it also provides the corresponding energy contributions to the total bond energy. Thus, the ETS-NOCV scheme offers a compact, qualitative and quantitative, picture of the chemical bond formation within one common theoretical framework. The applicability of the ETS-NOCV scheme will be demonstrated for various donor-acceptor bonds in transition metal based compounds in terms of catalytic activation. It will be also included the applications involving strong covalent bonds as well as inter- and intra-molecular (agostic) hydrogen bonding. Finally, it will be shown that ETS-NOCV can be used not only to analyze the stationary points on PES, but it is is also able to describe the changes in electronic structure along the reaction paths. Decomposition of energetic reaction bariier into the stabilizing (electronic and electrostatic) and destabilizing (Pauli repulsion and geometry reorganization) components will be discussed in a detailed way for the examples of reactions of industrial importance.
Date: Friday, 25 October 2013
Time: 11:30 - 12:30
Venue: The Avogadro (3.22) – Chemistry Building
CONTACT PERSON: Prof. Ignacy Cukrowski [email protected]
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