Insights Into the Uranium Phosphine Bonds in [UCp3(PR3)]: A Combined Molecular Orbital, QTAIM and EDA-NOCV StudyBonding analysisDensity functional calculationsP ligandsQTAIMUraniumA series of ten uranium(III) complexes with cyclopentadienyl and monodentate phosphine ligands [UCp3(PR3)]...
With the help of the molecular orbital configuration of a certain molecule, we can draw the molecule orbital diagram of the molecule and predict the stability or bond order of the molecule.Answer and Explanation: We are told to find the type of molecular orbital contains the unpaired elec...
Semiempirical molecular orbital methods (PM3, INDO, ZINDO/S) have been used to calculate the effects of local electric fields and of hydrogen bonding on the g and hyperfine tensors of a nitroxide spin label model system. The results yield a linear correlation between the two principal tensor ...
简称 HOMO ）和最低未占据（ lowest unoccupied molecular orbital ），简称 LUMO )，称为前线分子轨道。
AbstractforA Prospective Trial of the Microneedle Fractional Radiofrequency System Application in the Treatment of Infraorbital Dark Circles | Full Text | References | PDF (2.5 MB) | EPUB 405 Views 4 CrossRef citations 0Altmetric Open Access Article Comparison of in vitro Killing Effect of N, ...
and then turns to single atom state again after reaction. DFT calculation further indicates that the adjustment effect of Zn on the d-orbital electron distribution of Cu could benefit to the stretch and cleavage of O-O on Cu active center,...
由于轨道相互作用造成的密度变化是下式的Δρ_orb,这叫做轨道变形密度(orbital deformation density)。φ(i)和v(i)分别代表第i个NOCV轨道波函数和它的本征值,N是所有NOCV轨道的数目。 由上式可见,NOCV理论可以把轨道相互作用造成的密度变化分解为各个NOCV轨道的贡献,贡献的权重就是NOCV轨道的本征值。通常在研...
Akita. An advantage of the inorganic and organometallic wires for single-molecule devices over organic molecules is long-range electron-transfer properties through molecular orbital engineering of dπ–pπ and d–d interactions. By changing metal atoms and ligands, frontier orbitals can approach the ...
Molecular Spectra and Molecular Structure. Vol. 3: Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand Reinhold, 1966). Jakobsen, P. et al. The Near-Infrared Spectrograph (NIRSpec) on the James Webb Space Telescope. I. Overview of the instrument and its capabilities...
Molecular sieving: The successful preparation of structurally defined porous membranes based on a hexakistriphenylamine metallacycle through electropolymerization is reported. Further investigations revealed that metallacycle-based polymer films displayed a good size-selective molecular-sieving behavior (see figu...