scholarly journals Frontier orbitals of photosubstitutionally active ruthenium complexes: an experimental study of the spectator ligands’ electronic properties influence on photoreactivity

2017 ◽  
Vol 46 (30) ◽  
pp. 9969-9980 ◽  
Author(s):  
Hyo Jin Jang ◽  
Samantha L. Hopkins ◽  
Maxime A. Siegler ◽  
Sylvestre Bonnet
Keyword(s):  
Experimental Study ◽  
Electronic Properties ◽  
Ruthenium Complexes ◽  
Frontier Orbitals ◽  
The Spectator

The nature of the frontier orbitals and the efficiency of ligand photosubstitution reactions were studied in ruthenium complexes with either electron-donating (CH3) or -withdrawing (CF3) substituents on the bipyridine spectator chelate.

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

scholarly journals Photocatalytic H2 generation over In2TiO5, Ni substituted In2TiO5 and NiTiO3 – a combined theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (75) ◽  
pp. 61218-61229 ◽  
Author(s):  
A. M. Banerjee ◽  
M. R. Pai ◽  
A. Arya ◽  
S. R. Bharadwaj
Keyword(s):  
Crystal Structure ◽  
Experimental Study ◽  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Properties ◽  
H2 Generation ◽  
Ni Substitution ◽  
Consequent Effect ◽  
Photocatalytic H2 Generation

Role of Ni substitution in modifying the crystal structure, optical absorption properties and electronic properties of indium titanate, In2(1−x)Ni2xTiO5−δ (0.0 ≤ 2x ≤ 0.4) and its consequent effect on the photocatalytic properties for H2 generation.

Electronic properties and vibrational spectra of (NH4)2M″(SO4)2·6H2O (M = Ni, Cu) Tutton's salt: DFT and experimental study

2019 ◽  
Vol 218 ◽  
pp. 281-292 ◽  
Author(s):  
Santunu Ghosh ◽  
Saif Ullah ◽  
João P.A. de Mendonça ◽  
Luciano G. Moura ◽  
Marcos G. Menezes ◽  
...  
Keyword(s):  
Experimental Study ◽  
Electronic Properties ◽  
Vibrational Spectra

Electronic properties of OH–CNT–Ag composite: a combined first-principles and experimental study

2019 ◽  
Author(s):  
Yan Liu ◽  
Zhen Pei ◽  
Qiang Zhang ◽  
Yang Ge ◽  
Riguang Zhang ◽  
...  
Keyword(s):  
Experimental Study ◽  
Electronic Properties ◽  
First Principles

A joint theoretical and experimental study on the electronic properties of phenyl-capped 3,4-ethylenedioxythiophene oligomers

2003 ◽  
Vol 119 (19) ◽  
pp. 10415-10420 ◽  
Author(s):  
W. Osikowicz ◽  
A. W. Denier van der Gon ◽  
X. Crispin ◽  
M. P. de Jong ◽  
R. Friedlein ◽  
...  
Keyword(s):  
Experimental Study ◽  
Electronic Properties
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