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 ...
37), the stable molecular ion NAr+ can only be formed from N+ ion and neutral Ar atom. This suggests that the channel (4) can only originate from the N22+Ar parent dimer ion. Kinetic energy release of N+ ion transfer channel The kinetic energy release (KER) distribution of N+ ion ...
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 ...
Other example techniques include molecular beam epitaxy (MBE) and low temperature epitaxy. FIG. 1 is a conceptual diagram that shows an α″-Fe16X2 unit cell. As shown in FIG. 1, in the α″-Fe16X2 phase, the X atoms are aligned along the (002) (iron) crystal planes. The X atoms...
where EHOMO is the energy of the highest occupied molecular orbital, and ELUMO is the energy of the lowest unoccupied molecular orbital. EO indicates that the electrons in the molecule must be involved in the chemical reaction, which is required to overcome the orbital energy, and in the abili...
Finally, the decomposition process of the products was calculated by density functional theory, and the ionization energy, affinity, and molecular orbital gap of the decomposition products were also calculated. The properties of the decomposition products were analyzed from the aspects of insulation and...
Molecular orbital theory (MOT) explained the relation between bond order and bond length. If a molecule has a greater value of bond order, the bond length will be the shortest for that molecule. Both of them are inversely related. The mole...
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 ...