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  • 1
    Electronic Resource
    Electronic Resource
    An energy decomposition scheme applicable to strongly interacting systems (1978)
    Springer
    Theoretical chemistry accounts 49 (1978), S. 309-320 
    Details
    ISSN: 1432-2234
    Keywords: Energy decomposition ; Strong interaction ; Coupled interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An energy decomposition scheme useful for the analysis of the coupled types of interactions in strongly interacting systems is developed within the Hartree-Fock approximation. A dominant characteristic of the scheme is that it involves the interactions between vacant orbitals of component molecules, as can be justified from the third-order perturbation theory. On the basis ofab initio molecular orbital calculations, the utility of the scheme is illustrated for the BH3-NH3 complexation and the SN2 reaction of CH4 with H−. It is found that the charge transfer from electron donor (i.e. NH3 or H−) to acceptor (i.e. BH3 or CH4) is strongly coupled with the polarization of the acceptor, to contribute appreciably to the stabilization of the entire system. A specific role of this coupling mode in the progress of reactions is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552482
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A MO-theoretical study of the hydrogen bond in (HCOOH)2, (HCONH2)2 and (B(OH)3)2 (1978)
    Springer
    Theoretical chemistry accounts 47 (1978), S. 111-131 
    Details
    ISSN: 1432-2234
    Keywords: Energy decomposition ; Hydrogen bond ; Formic acid dimer ; Formamide dimer ; Orthoboric acid dimer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The energy decomposition scheme is used with the ab initio MO of the STO-3G minimal basis to elucidate the nature of hydrogen-bondings in (HCOOH)2, (HCONH2)2 and (B(OH)3)2. The comparison of the interaction energy and its five components, together with that of the difference density map, reveals the similarity or the difference of these three systems. Each component of the global difference density represents the characteristic role of the corresponding interaction. While the effect of the exchange and charge-transfer interaction is limited to the hydrogen-bonded region, that of the polarization and the coupling terms is spread over the intramolecular bonds of each monomer. The analysis of some orbital interactions is made with respect to (HCOOH)2 and the importance of the particular charge-transfer interaction is demonstrated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547748
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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