The length of a carbon–carbon sigma bond depends on the hybridization of both carbon atoms. For example, the sp–sp3C─C bond ofpropyneis shorter than both the sp2–sp3C─C bond ofpropeneand the sp3–sp3C─C bond of propane (Table 7.1). ...
Note that this relation assumes a sharp HM/FM interface and may lose accuracy for a strongly inter-mixed interface. Since Bruno’s model is suggested to apply only to interfaces with a relatively weak ISOC (e.g.,ξ ≈ 46 meV) and/or a relatively weakd–dorbital hybridization25, E...
On the other hand, in a system with weak orbital hybridization, the electrons should be accommodated only in the transition metal orbitals as displayed in Fig. 1b (See also Figure S1b). In this study, taking into account that the degree of orbital hybridization is enhanced in the case...
Based on this rehybridization argument, the NBO predicted order of increasing -acidic strengths PPh3 < PPh2Me < PPhMe2 < PMe3, which cannot be clearly distinguished by NMR experiments, is ascribed to the same NBO trend of -donating capabilities in a synergistic manner. Effects of coordination...
Electronic structure of semiquinoid based metal−organic frameworks was computationally obtained from DFT calculations, where the charged state of iron was determined using the atomic spin density in all cases. Electron density difference maps for ligand- and metal-centered reductions showed that computa...
If margins of the tumor excision are to be determined on permanent sections, it is absolutely essential to devise a labeling scheme with numbers or letters to mark multiple biopsy specimens very carefully and to list every single one on the pathology request slip (as specimen #1: inferior margin...
The Mo4+ 4d2 orbital state is directly determined from the obtained valence electron density (VED) distribution. We also find a dip in the radial profile corresponding to a node of the 4d wave function. The VED distribution around the Nd site might be ascribed to the hybridization of ...
A new interpretation from the viewpoint of compression deformation of electron cloud in a rigid structure by combining orbital hybridization with solid-state energy band theory together is put forward to illustrate the intrinsic mechanisms that cause the emission spectral shift, thermal quenching, and...
The hybridization of each atom, natural charges (Core, Valence, and Rydberg), the second order perturbation energy (E (2)) of bonding and antibonding orbitals, exact configurations, and Lewis and non-Lewis's electrons have all been considered in the study of the results from natural bonding ...
Frontier orbitals, that is, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), are important indicators for the effect of adsorption on a metal. Due to charge transfer and hybridization, the HOMO–LUMO gap shrinks compared to the free molecule, and...