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

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

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

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.

Photo-redox coupled Co-pincer complexes for efficient decarbonylation of aryl carbonyls: A quantum chemical investigation

2021 ◽  
Vol 507 ◽  
pp. 111553
Author(s):  
Animesh Chowdhury ◽  
Santu Biswas ◽  
Sourav Ghoshal ◽  
Anup Pramanik ◽  
Pranab Sarkar
Keyword(s):  
Quantum Chemical ◽  
Chemical Investigation ◽  
Pincer Complexes ◽  
Quantum Chemical Investigation
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