Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions

CrystEngComm ◽  
2018 ◽  
Vol 20 (12) ◽  
pp. 1679-1689 ◽  
Author(s):  
Sourav Roy ◽  
Michael G. B. Drew ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Complex ◽  
Dimer Formation ◽  
Base Complex

The energetic features of dimer formation and water encapsulation in an interesting copper(ii) Schiff base complex, [(CuL)2⊂(H2O)][Cu2(μ1,3-NCS)2(NCS)2], have been studied using DFT calculations.

Angle isomerism, as exemplified in a five-coordinate, dimeric copper(ii) Schiff base complex. Observation of Ostwald ripening

2016 ◽  
Vol 40 (4) ◽  
pp. 3238-3243 ◽  
Author(s):  
Shanti G. Patra ◽  
Nirmal K. Shee ◽  
Michael G. B. Drew ◽  
Dipankar Datta
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Ostwald Ripening ◽  
Schiff Base Complex ◽  
Base Complex ◽  
X Ray ◽  
Bonding Parameters

All bonding parameters in the X-ray structures of two forms of a Cu(ii) complex are found to be the same except for two angles. Correspondingly, two separate minima are located in DFT calculations.

Crystal Structure and DFT Calculations of Zn(II)-NN’O Schiff Base Complex

2020 ◽  
Author(s):  
Siham Iksi ◽  
Farid El Guemmout ◽  
Mar Reguero ◽  
Anna M. Masdeu-Bultó ◽  
Ali Aghmiz
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Complex ◽  
Base Complex

An oxorhenium(V) Schiff-base complex: synthesis, structure, spectroscopic characterization, electrochemistry, and DFT calculations

2013 ◽  
Vol 66 (7) ◽  
pp. 1178-1188 ◽  
Author(s):  
Smita Majumder ◽  
Jnan Prakash Naskar ◽  
Snehasis Banerjee ◽  
Arnab Bhattacharya ◽  
Partha Mitra ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Complex ◽  
Spectroscopic Characterization ◽  
Base Complex

scholarly journals An octanuclear Schiff-base complex with a Na2Ni6 core: structure, magnetism and DFT calculations

RSC Advances ◽  
2017 ◽  
Vol 7 (42) ◽  
pp. 25821-25827 ◽  
Author(s):  
Marek Machata ◽  
Ivan Nemec ◽  
Radovan Herchel ◽  
Zdeněk Trávníček
Keyword(s):  
Magnetic Properties ◽  
Schiff Base ◽  
Dft Calculations ◽  
Schiff Base Complex ◽  
Core Structure ◽  
Theoretical Methods ◽  
Base Complex

An octanuclear complex with a Na2Ni6 core was prepared and characterized. Its magnetic properties were thoroughly studied by experimental and theoretical methods.

scholarly journals Synthesis and characterization of a mononuclear zinc(ii) Schiff base complex: on the importance of C–H⋯π interactions

RSC Advances ◽  
2021 ◽  
Vol 11 (48) ◽  
pp. 30148-30155
Author(s):  
Tanmoy Basak ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Schiff Base Complex ◽  
Synthesis And Characterization ◽  
Computational Tool ◽  
Base Complex ◽  
Π Interactions

The strength of the C–H⋯π interaction in the solid state of [ZnL(H2O)]·H2O has been evaluated using DFT calculations and also analysed using the MEP surface and NCI plot index computational tool.

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