Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole

New Journal of Chemistry ◽

10.1039/c5nj02708j ◽

2016 ◽

Vol 40 (2) ◽

pp. 1111-1117 ◽

Author(s):

Xiaohong Shang ◽

Yanan Li ◽

Qing Zhan ◽

Gang Zhang

Keyword(s):

Charge Transport ◽

Electronic Properties ◽

Theoretical Investigation ◽

Quantum Chemical ◽

Photophysical Properties ◽

Transport Parameter ◽

Iridium Complexes ◽

Ancillary Ligand ◽

Quantum Chemical Investigation ◽

Structural And Electronic Properties

A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C∧N)2Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C∧N ligands, where pic represents the picolinate ancillary ligand.

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Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.01.009 ◽

2017 ◽

Vol 1102 ◽

pp. 87-97 ◽

Author(s):

Samaneh Bagheri Novir ◽

Seyed Majid Hashemianzadeh

Keyword(s):

Solar Cells ◽

Electronic Properties ◽

Azo Dyes ◽

Quantum Chemical ◽

Dye Sensitized Solar Cells ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

Dye Sensitized ◽

Structural And Electronic Properties ◽

Sensitized Solar Cells

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Quantum chemical investigation on the structural and electronic properties of zinc–salphen complex: DFT and QTAIM analysis

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.10.011 ◽

2013 ◽

Vol 1004 ◽

pp. 31-37 ◽

Author(s):

Tayebeh Hosseinnejad ◽

Saeed Dehghanpour ◽

Atyeh Hosseinjani

Keyword(s):

Electronic Properties ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

Qtaim Analysis ◽

Structural And Electronic Properties

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Quantum chemical investigation on the structural and electronic properties of α-, β-, and γ-cyclodextrin complexes: DFT and QTAIM analysis

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024416060066 ◽

2016 ◽

Vol 90 (6) ◽

pp. 1192-1199 ◽

Author(s):

M. Dehestani ◽

S. Pourestarabadi ◽

L. Zeidabadinejad

Keyword(s):

Electronic Properties ◽

Quantum Chemical ◽

Chemical Investigation ◽

Cyclodextrin Complexes ◽

Quantum Chemical Investigation ◽

Qtaim Analysis ◽

Structural And Electronic Properties

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Synthesis and structure of a novel mixed-ligand electroluminescence-relevant complex of gallium(III) with 2-(2′-hydroxylphenyl)benzothiazole and acetate, and a theoretical investigation on effect of ancillary ligand on solid stacking structure, electroluminescent wavelength shift and other changes in photophysical properties compared to its conventional tris-chelate electroluminescence-relevant counterpart

Synthetic Metals ◽

10.1016/j.synthmet.2010.05.037 ◽

2010 ◽

Vol 160 (15-16) ◽

pp. 1662-1667 ◽

Author(s):

Yi-Ping Tong ◽

Yan-Wen Lin

Keyword(s):

Theoretical Investigation ◽

Photophysical Properties ◽

Mixed Ligand ◽

Wavelength Shift ◽

Ancillary Ligand ◽

Stacking Structure

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Theoretical investigation of structural and electronic properties of $$\hbox {C}_{{20}}\hbox {Li}$$ nanowire

The European Physical Journal Plus ◽

10.1140/epjp/s13360-020-00437-1 ◽

2020 ◽

Vol 135 (6) ◽

Author(s):

Ferhat Demiray ◽

Savas Berber

Keyword(s):

Electronic Properties ◽

Theoretical Investigation ◽

Structural And Electronic Properties

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Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000288 ◽

2020 ◽

Author(s):

Parisa Parsa ◽

Reza Ghiasi ◽

Azam Marjani

Keyword(s):

Electronic Properties ◽

Quantum Chemical ◽

Phosphine Ligand ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

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Preparation of an efficient catalyst through injection of CuI on modified poly (styrene‐co‐maleic anhydride) and theoretical investigation of the structural and electronic properties of catalyst

Applied Organometallic Chemistry ◽

10.1002/aoc.5435 ◽

2020 ◽

Vol 34 (4) ◽

Author(s):

Rozita Zoghi ◽

Majid M. Heravi ◽

Naser Montazeri ◽

Masoud Mohammadi Zeydi ◽

Tayebeh Hosseinnejad

Keyword(s):

Maleic Anhydride ◽

Electronic Properties ◽

Theoretical Investigation ◽

Efficient Catalyst ◽

Structural And Electronic Properties

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Theoretical investigation of the structural and electronic properties of Al-decorated TiO2/perovskite interfaces

Applied Surface Science ◽

10.1016/j.apsusc.2019.06.209 ◽

2019 ◽

Vol 492 ◽

pp. 369-373 ◽

Author(s):

W. Xiao ◽

W.H. Pu ◽

J.W. Wang ◽

X. Wang ◽

L. Sun ◽

...

Keyword(s):

Electronic Properties ◽

Theoretical Investigation ◽

Structural And Electronic Properties

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Effect of Main Versus Ancillary Ligand Substitution on the Photophysical Properties of a Series of Ir(III) Complexes: A Detailed Theoretical Investigation

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03102 ◽

2020 ◽

Vol 124 (23) ◽

pp. 4654-4665 ◽

Author(s):

Pallab Gayen ◽

Ujjwal Das ◽

Snehasis Banerjee

Keyword(s):

Theoretical Investigation ◽

Photophysical Properties ◽

Ligand Substitution ◽

Ancillary Ligand

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Quantum chemical calculation studies of PdnSi12 (n = 1–3) clusters: effects of doping Pd atoms on the structural and electronic properties

Molecular Physics ◽

10.1080/00268976.2019.1656350 ◽

2019 ◽

Vol 118 (7) ◽

pp. e1656350 ◽

Author(s):

Sheng-Jie Lu ◽

Li-Shun Wu ◽

Bao-Hua Yin ◽

Feng Lin ◽

Ming-Yong Chao

Keyword(s):

Electronic Properties ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Structural And Electronic Properties

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