Non-covalent interactions governing the supramolecular assembly of copper(II) complexes with hydrazone-type ligand: Experimental and quantum chemical study

Polyhedron ◽  
2021 ◽  
pp. 115142
Author(s):  
Y. Singh ◽  
Ram N. Patel ◽  
Satish K. Patel ◽  
R.N. Jadeja ◽  
Abhay K. Patel ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Supramolecular Assembly ◽  
Chemical Study ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An experimental and quantum chemical study on the non-covalent interactions of a cyclometallated Rh(iii) complex with DNA and BSA

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23913-23929 ◽  
Author(s):  
Roya Esteghamat-Panah ◽  
Hossein Farrokhpour ◽  
Hassan Hadadzadeh ◽  
Fatemeh Abyar ◽  
Hadi Amiri Rudbari
Keyword(s):  
Interaction Energy ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Non Covalent Interactions ◽  
Oniom Method ◽  
Covalent Interactions

The interaction of a new cyclometallated Rh(iii) complex with DNA and BSA was investigated. The three-layer ONIOM method was employed to calculate the interaction energy between DNA and the complex.

scholarly journals Structure of Imidazolium-N-phthalolylglycinate Salt Hydrate: Combined Experimental and Quantum Chemical Calculations Studies

Crystals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 91
Author(s):  
Usman ◽  
Khan ◽  
Jaafar ◽  
Alsalme ◽  
Tabassum
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Function Analysis ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Spectroscopic Techniques ◽  
Salt Hydrate ◽  
Chemical Studies ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+–NPG−–HYD has been characterized thoroughly using various spectroscopic techniques. Combined experimental and quantum chemical studies, along with wave function analysis, were performed to study the non-covalent interactions and their role in CT in the supramolecular salt hydrate. Notably, IM+–NPG−–HYD crystalizes in two configurations (A and B), both of which are held together via non-covalent interactions to result in a three-dimensional CT supramolecular assembly. The through-space CT occurs from NPG– (donor) to IM+ (acceptor), and this was mediated via non-covalent forces. We demonstrated the role of π–π stacking interactions (mixed-stacking donor-acceptor interactions) in the presence of charge-assisted hydrogen bonds in the regulation of CT properties in the self-assembly of the IM+–NPG−–HYD salt hydrate.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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