Electronic structure of the manganese, iron, and cobalt carbonyl hydride complexes HMn(CO)5, H2Fe(CO)4, and HCo(CO)4: molecular orbitals, transition energies, and photoactive states

1984 ◽  
Vol 106 (24) ◽  
pp. 7437-7443 ◽  
Author(s):  
Charles J. Eyermann ◽  
Alice Chung-Phillips
Keyword(s):  
Electronic Structure ◽  
Molecular Orbitals ◽  
Cobalt Carbonyl ◽  
Transition Energies ◽  
Hydride Complexes

The Electronic Structure and Localized Molecular Orbitals in S4N4 by the CNDO/BW Theory

1975 ◽  
Vol 53 (9) ◽  
pp. 1343-1347 ◽  
Author(s):  
M. S. Gopinathan ◽  
M. A. Whitehead
Keyword(s):  
Electronic Structure ◽  
Experimental Studies ◽  
Molecular Orbitals ◽  
Electron Delocalization ◽  
Localized Molecular Orbitals

The energies calculated for tetranitrogen tetrasulfide, S4N4, by the CNDO/BW theory favor a structure with coplanar nitrogen atoms and not a structure with coplanar sulfur atoms. Both structures have been proposed from experimental studies. Localized molecular orbitals are calculated for S4N4 and used to choose the appropriate Lewis structure for the molecule. The hybridization at the nitrogen and sulfur atoms is discussed. There is electron delocalization in the molecule, the S—N bond is a bent bond involving pure p-orbitals on the sulfur and nitrogen atoms and there is a pure p-bent bond between the sulfur atoms on the same side of the coplanar nitrogen atoms. There is no N—N bond in S4N4.

Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer

2018 ◽  
Vol 20 (10) ◽  
pp. 6860-6867 ◽  
Author(s):  
Cunlan Guo ◽  
Soumyajit Sarkar ◽  
Sivan Refaely-Abramson ◽  
David A. Egger ◽  
Tatyana Bendikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Energy Levels ◽  
Peptide Binding ◽  
Molecular Orbitals ◽  
Gold Substrate ◽  
Adsorbed Monolayer

UPS and DFT reveal how frontier energy levels and molecular orbitals of peptides are modified upon peptide binding to a gold substrate.

Electronic Structure of Octacyanides of Molybdenum IV and V According to the SCCC MO Method. The D2d Case

1972 ◽  
Vol 27 (11) ◽  
pp. 1672-1677 ◽  
Author(s):  
A. Gołębiewski ◽  
R. Nalewajski
Keyword(s):  
Field Theory ◽  
Electronic Structure ◽  
Crystal Field ◽  
Central Atom ◽  
Molecular Orbitals ◽  
Crystal Field Theory ◽  
D Orbitals

Abstract The electronic structure of dodecahedral octacyanides of molybdenum IV and V is described in terms of SCCC molecular orbitals. Five MO's resemble d orbitals of the central atom. The splitting of appropriate levels is almost exactly the same as that following from the crystal field theory for G4/G2 ~ 0.7. According to the theory stable Mo(CN)84- is dodecahedral and stable MO(CN)83- is antiprismatic. In the dodecahedron the A-type ligands are bonded more strongly than the B-type ligands.

Electronic Structure Study of Metal Complex {1,1’-[ o-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}Copper(II)

2009 ◽  
Vol 79-82 ◽  
pp. 2207-2210
Author(s):  
Rui Ting Xue ◽  
Shou Gang Chen ◽  
Guan Hui Gao ◽  
Yan Sheng Yin
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Metal Complex ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Structure Study ◽  
Molecular Orbitals ◽  
Mulliken Charge ◽  
Frontier Molecular Orbitals ◽  
Potential Applications

The complex {1,1’-[ o-phenylenebis (nitrilomethylidyne) ] di-2-naphtholato} copper(II) was optimized by the DFT method at B3LYP/LANL2DZ level, and the frontier molecular orbitals, natural bond orbitals, nonlinear optical properties and Mülliken charge population of the optimized complex were exploited and analyzed. The calculated results show that the complex has stable structure and it keeps some potential applications in optic materials field.

High resolution molecular photoelectron spectroscopy II. Water and deuterium oxide

1968 ◽  
Vol 307 (1488) ◽  
pp. 27-36 ◽  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
High Resolution ◽  
Photoelectron Spectroscopy ◽  
Deuterium Oxide ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Bonding Characteristics

Helium 584 Å radiation produces photoeleetron spectra from water and deuterium oxide, which show extensive vibrational fine structure. The results are discussed in terms of the electronic structure of the molecule, and the bonding characteristics of the various molecular orbitals. Water is inferred to have only three configurationally distinct ionization potentials smaller than 21.22 eV.

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