Valence-shell electron-pair repulsion (VSEPR) theory origami modelling origami molecular models VSEPR theory molecular geometry chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure predic 站内活动 ...
Shmuel ZilbergYehuda HaasJohn Wiley & Sons, Inc.International Journal of Quantum ChemistryS. Zilberg and Y. Haas, "The electron-pair origin of antiaro- maticity: spectroscopic manifestations," International Journal of Quantum Chemistry, vol. 71, no. 2, pp. 133-145, 1999....
摘要: Presents the valence-shell electron-pair repulsion (VSEPR) theory of directed valency and its use to determine molecular shapes, bond angles, and bond lengths. 关键词: High School / Introductory Chemistry VSEPR Theory DOI: 10.1021/ed040p295 被引量: 141 年份: 1963 收藏...
Energy decomposition analysis (EDA) is a powerful method that connects the results of accurate quantum chemical calculations with the Lewis electron-pair bonding model. The combination of EDA with natural orbitals for chemical valence (NOCV) links the heuristic Lewis picture with quantitative molecular...
There has been long-standing debate on how free charges are generated in donor:acceptor blends that are used in organic solar cells, and which are generally comprised of a complex phase morphology, where intermixed and neat phases of the donor and accept
62) The real system׳s pair density is modeled as the uncorrelated value plus a correction: (3)Γ(r→1,r→2)=12ρ(r→1)(ρ(r→2)+hXC(r→1,r→2)) The electron repulsion energy becomes the uncorrelated (Hartree) term, plus an exchange-correlation density functional (XC functional)...
In order to predict the geometry of molecules, Nyholm and Gillespie developed a qualitative model known as Valence Shell Electron Pair Repulsion Theory (VSEPR Theory). The basic assumptions of this theory are summarized below.1) The electron pairs in the valence shell around the central atom of ...
Valence Shell Electron Pair RepulsionValence shell electron pair repulsion, VSEPR, is a super-simple technique for predicting the geometry of atomic centres in molecules and molecular ions: Crucially, atomic centres with VSEPR determined geometry can be joined together into molecular entities like ...
Recombination of the hole–electron pair takes place at the interface between the two layers, generating electroluminescence [46]. In the structure of a triple-layer OLED, the function of the individual organic layer is distinct and can therefore be optimized independently. Hence, the luminescence ...
[1]. Radicals can also be formed when acovalent bondis broken if one electron from thebonding pairremains on each atom, a process known as homolytic fission[1]. If A and B indicate two covalently bound atoms (with “:” representing the electron pair), homolytic fission can be written ...