An AutGmatic Vibroscope

Wakayama, Kazuo; Jinen, E.

doi:10.4188/transjtmsj1948.17.4_284

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“…For structure (8c) a stabilization energy of -7.7 kcal mol-' is calculated at the equilibrium distance of 2.25 A. This stabilization energy is comparable with the experimental heat of sublimation of about -10 kcal mol-' [26,27]. Calculating for all intermolecular distances the arithmetical mean between the interaction energies of the two KekulC structures (Sa) and (8b), a stabilization energy of -4.3 kcal mol-' is obtained at an equilibrium distance of 2.50 A.…”

Section: Resultssupporting

confidence: 68%

Problems of the calculation of intermolecular interactions on complexes with strong delocalized π‐bonds within the PCILO framework

Lochmann

1977

Int J of Quantum Chemistry

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AbstractsStrong delocalized rr-bonds must be approximated by localized rr-bonds within the PCILO framework. From this approximation some difficulties result in the calculation of intermolecular interactions. If only one subsystem involves delocalized rr-bonds the difficulties seem to be not very important. But if both subsystems involve such bonds, the PCILO results are not reasonable in some cases.Dans le cadre de la mCthode PCILO il faut remplacer les liaisons rr fortement dtlocalistes par des liaisons T IocalisCes. De cette approximation il rksulte quelques difficultts dans le calcul des interactions intermolCculaires. Si un sous-systtme seulement, contient des liaisons rr dClocalisCes les dificultts ne paraissent pas trop importantes. Si par contre les deux sous-systemes contiennent de telles liaisons il y a des cas oh la mtthode PCILO n'est plus applicable.Stark delokalisierte rr-Bindungen miissen im Rahmen des PcILo-Verfahrens durch lokalisierte v-Bindungen angenahert werden. Aus dieser Naherung entstehen gewisse Schwierigkeiten in der Berechnung von intermolekularen Wechselwirkungen. Wenn nur ein Teilsystem delokalisierte rrBindungen enthalt, scheinen die Schwierigkeiten nicht besonders gross zu sein. Wenn aber beide Teilsysteme solche Bindungen enthalten gibt es Falle, wo das PcILo-Verfahren nicht anwendbar ist.

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Section: Resultssupporting

confidence: 68%

Problems of the calculation of intermolecular interactions on complexes with strong delocalized π‐bonds within the PCILO framework

Lochmann

1977

Int J of Quantum Chemistry

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An AutGmatic Vibroscope

Cited by 1 publication

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Problems of the calculation of intermolecular interactions on complexes with strong delocalized π‐bonds within the PCILO framework

Problems of the calculation of intermolecular interactions on complexes with strong delocalized π‐bonds within the PCILO framework

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