Understanding the nature of the bonding in transition metal complexes: from Dewar’s molecular orbital model to an energy partitioning analysis of the metal–ligand bond. J. Organomet. Chem. 635, 9–23 (2001). Article CAS Google Scholar Wang, G. J. & Zhou, M. F. Probing the ...
The calculated thermochemical diagram suggests that the high-energy barriers of the catalytic cycle are located around the zero-valent [Ni0(LH)2]0 and the high energy protonated hydride complex, [NiII(LH)2 H]+H+ (Fig. S22, ESI†). In particular, the latter complex is the product of ...
The unambiguous structure solution of ζ-N2obtained in this work, in combination with DFT calculations, allows us to provide a qualitative analysis of the gradual pressure-induced electronic density delocalization in molecular nitrogen and thus shed light on the unique attribute of nitrogen—its progres...
The energy of the excited molecules can be released either by collision induced V-T relaxation or by a collision induced V-V relaxation with another molecule, i.e. N2 or O2, followed by a V-T relaxation of the previous collision partner. Both processes have an influence on the overall ...
energy ofbond, which is very weak and can be ignored; the second one is the dissociation energy of, which is determined from the initial electronic metastable state of, and the last one is the binding energy of NAr+. According to the PEC ofmolecular ion38, themolecular ion of N2Ar ...
The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are generally referred to as frontier orbitals. The most active electrons in the electron chemical reaction in the frontline are the core of the chemical reaction. The molecular orbital energy gap EO ...
Due to the high impact of semiconductors with respect to many applications for electronics and energy transformation, the search for new compounds and a deep understanding of the structure–property relationship in such materials has a high priority. Electron-precise Zintl compounds of the composition ...