Počet záznamů: 1

On the Nature of Bonding in Lone Pair ...pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

  1. 1.
    0327935 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Ran, Jiong - Hobza, Pavel
    On the Nature of Bonding in Lone Pair ...pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations.
    Journal of Chemical Theory and Computation. Roč. 5, č. 4 (2009), s. 1180-1185 ISSN 1549-9618
    Grant CEP: GA MŠk LC512; GA AV ČR IAA400550510
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: lone pair...pi-electron complexes * nature of bonding * CCSD(T)/ complete basis set limit calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.804, rok: 2009

    Abstract: The nature of the stabilization in lone pair ...pi-electron complexes was investigated using the highly accurate CCSD(T) method based on the complete basis set limit, as well as theDFT-SAPTperturabativemethod.Specifically,westudiedvariousstructures ofbenzene ... water, benzene ... dimethylether, and 1,2,4,5-tetracyanobenzene ... water complexes. The lone pair ...pi- electron interactions between an unsubstituted aromatic ring and a water molecule are repulsive in the whole range of vertical distances. Partial stabilization results by rotating the water molekule by 90(with the water and aromatic ring being localized in parallel planes) or by decreasing the negative charge at oxygen and simultaneously increasing the polarizability of the system, which provides stabilization even for genuine lone pair ...pi-electron interactions. In these cases, a substantial part of the stabilization stems from dispersion energy.
    Trvalý link: http://hdl.handle.net/11104/0174360