Bonding in ClFn(n= 1−7) Molecules: Further Insight into the Electronic Structure of Hypervalent Molecules and Recoupled Pair Bonds†

2009 ◽  
Vol 113 (45) ◽  
pp. 12645-12654 ◽  
Author(s):  
Lina Chen ◽  
David E. Woon ◽  
Thom H. Dunning
Keyword(s):  
Electronic Structure ◽  
Pair Bonds ◽  
Hypervalent Molecules ◽  
Insight Into

scholarly journals Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

2021 ◽  
Vol 9 (36) ◽  
pp. 20653-20663
Author(s):  
Johanna Eichhorn ◽  
Simon P. Lechner ◽  
Chang-Ming Jiang ◽  
Giulia Folchi Heunecke ◽  
Frans Munnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
High Purity ◽  
Optoelectronic Properties ◽  
Precise Control ◽  
Insight Into

The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

Ligand effects on electronic structure and bonding in U(iii) coordination complexes: a combined MCD, EPR and computational study

2020 ◽  
Vol 49 (41) ◽  
pp. 14401-14410
Author(s):  
Nikki J. Wolford ◽  
Xiaojuan Yu ◽  
Suzanne C. Bart ◽  
Jochen Autschbach ◽  
Michael L. Neidig
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Coordination Complexes ◽  
Ligand Effects ◽  
Structure And Bonding ◽  
Insight Into

Spectroscopy and theory enable broader insight into electronic structure and bonding in U(iii) coordination complexes, focusing on systems with Tp* ligands.

scholarly journals Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

2019 ◽  
Vol 10 (21) ◽  
pp. 6701-6705 ◽  
Author(s):  
Glib V. Baryshnikov ◽  
Rashid R. Valiev ◽  
Artem V. Kuklin ◽  
Dage Sundholm ◽  
Hans Ågren
Keyword(s):  
Electronic Structure ◽  
Insight Into ◽  
Surface Coupling
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