Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2 and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Shokofeh Massahi ◽  
Masoud Ghobadi ◽  
Mohsen Nikoorazm
Keyword(s):  
Dft Study ◽  
Bonding Interaction

DFT study on the effect of proximal residues on the Mycobacterium tuberculosis catalase-peroxidase (katG) heme compound I intermediate and its bonding interaction with isoniazid

2019 ◽  
Vol 21 (30) ◽  
pp. 16515-16525 ◽  
Author(s):  
Yves Ira A. Reyes ◽  
Francisco C. Franco
Keyword(s):  
Electron Transfer ◽  
Mycobacterium Tuberculosis ◽  
Dft Study ◽  
Porphyrin Ring ◽  
Compound I ◽  
Bonding Interaction ◽  
Catalase Peroxidase ◽  
Radical Character

In M. tb. katG heme CpdI intermediate, an electron transfer from the π-orbital of the residue, Trp321, to the a2u-orbital of porphyrin ring, results in a radical character for Trp321, resulting in a stronger H-bonding interaction with INH.

scholarly journals Exploration of Weak Interactions in Penta-Substituted Cyclohexanol: Crystal Structure and DFT study

2021 ◽  
Vol 1 (1) ◽  
pp. 1-11
Author(s):  
Sudipta Pathak ◽  
◽  
Shibashis Halder ◽  
Malay Dolai ◽  
Saugata Konar ◽  
...  
Keyword(s):  
Crystal Packing ◽  
Weak Interactions ◽  
Geometry Optimization ◽  
Solvent Mixture ◽  
Dft Study ◽  
Supramolecular Framework ◽  
X Ray ◽  
Bonding Interaction ◽  
Non Covalent Interactions ◽  
Covalent Interactions

During attempts to produce penta-substituted cyclohexanol involving weak interactions, we have crystallized A [where, A = (1S,2S,3R,4S,6S)-2,6-bis(4-bromrophenyl)-4-hydroxy-4-(pyridin- 2-yl)cyclohexane-1,3-diyl)-bis(pyridin-2-ylmethanone)] in DMF-water (1 : 1) solvent mixture with the P-1 space group. Interestingly, in this class of compound, weak interactions have not been explored elaborately in the literature. Herein, we have investigated various types of weak interactions like π · · · π interaction, C–H · · · π interaction, Br· · · Br interaction and H-bonding interaction. These types of non-covalent interactions attribute to the supramolecular framework in the crystal packing of the studied molecule. In addition, the composition of the organic molecule A is confirmed from Single crystal X-ray structure and then performed the theoretical geometry optimization (DFT study) on it.

Influence of noncovalent intramolecular and host-guest interactions on imatinib binding to MoS2 sheets: a PXRD/DFT study

CrystEngComm ◽  
2022 ◽  
Author(s):  
Ivan E Ushakov ◽  
Natalia D Lenenko ◽  
Alexander S Goloveshkin ◽  
Alexander Korlyukov ◽  
Alexandre S. Golub
Keyword(s):  
Molybdenum Disulfide ◽  
Dft Study ◽  
Antimicrobial Efficacy ◽  
Bonding Interaction

The structural and energetic aspects of bonding interaction between the molecule of antileukemic drug imatinib and the sheet of nanodispersed molybdenum disulfide noted for its excellent photothermal and antimicrobial efficacy...

Formation of a tetranuclear supramolecule via non-covalent Pb⋯Cl tetrel bonding interaction in a hemidirected lead(ii) complex with a nickel(ii) containing metaloligand

CrystEngComm ◽  
2019 ◽  
Vol 21 (44) ◽  
pp. 6859-6868 ◽  
Author(s):  
Saikat Mirdya ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Dft Study ◽  
Bonding Interaction

A hetero-nuclear nickel(ii)/lead(ii) complex has been synthesized and characterized. The tetrel bonding interactions established between the σ-hole at the hemi-coordinated lead(ii) and the electron rich chlorido ligand has been analyzed by DFT study.

PdII–PdII bonding interaction in dinuclear PdII complex with non-macrocyclic (O&N) chelates: Characterization, kinetics and DFT study

Polyhedron ◽  
2015 ◽  
Vol 89 ◽  
pp. 101-109 ◽  
Author(s):  
Ishani Mitra ◽  
Goutam Kr. Ghosh ◽  
Subhajit Mukherjee ◽  
Venkata P. Reddy B. ◽  
Wolfgang Linert ◽  
...  
Keyword(s):  
Dft Study ◽  
Bonding Interaction

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Mechanical Stability and Self-Recovery Property of Liquid Crystal Gel Films with Hydrogen-Bonding Interaction

2019 ◽  
Vol E102.C (11) ◽  
pp. 813-817
Author(s):  
Yosei SHIBATA ◽  
Ryosuke SAITO ◽  
Takahiro ISHINABE ◽  
Hideo FUJIKAKE
Keyword(s):  
Hydrogen Bonding ◽  
Liquid Crystal ◽  
Mechanical Stability ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction
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