Solid-state Zwitterionic Tautomerization of 2-((5-methyl-1H-pyrazol-3-yl)methyl)-1H-benzimidazole: Synthesis, Characterization, DFT Calculation and Docking Studies

2021 ◽  
pp. 130231
Author(s):  
Laila El Foujji ◽  
Khadija El Bourakadi ◽  
El Mokhtar Essassi ◽  
René T. Boeré ◽  
Abou el kacem Qaiss ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculation ◽  
Docking Studies

scholarly journals Combination of solid state NMR and DFT calculation to elucidate the state of sodium in hard carbon electrodes

2016 ◽  
Vol 4 (34) ◽  
pp. 13183-13193 ◽  
Author(s):  
Ryohei Morita ◽  
Kazuma Gotoh ◽  
Mika Fukunishi ◽  
Kei Kubota ◽  
Shinichi Komaba ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Dft Calculation ◽  
Magic Angle Spinning ◽  
The State ◽  
Mas Nmr ◽  
Magic Angle ◽  
Multiple Quantum ◽  
Hard Carbon ◽  
Angle Spinning

We examined the state of sodium electrochemically inserted in HC prepared at 700–2000 °C using solid state Na magic angle spinning (MAS) NMR and multiple quantum (MQ) MAS NMR.

scholarly journals Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: experimental and DFT studies

RSC Advances ◽  
2019 ◽  
Vol 9 (21) ◽  
pp. 12085-12096 ◽  
Author(s):  
Karnambaram Anandhan ◽  
Margarita Cerón ◽  
Venkatesan Perumal ◽  
Paulina Ceballos ◽  
Paola Gordillo-Guerra ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solid State ◽  
Dft Calculation ◽  
Ph Effect ◽  
Imidazole Derivative ◽  
Dft Studies ◽  
Ph Values

The optical properties of an imidazole derivative were studied at various pH values and in solvents and the solid-state through experimental and DFT calculation.

New DNA-Interactive Manganese(II) Complex of Amidooxime: Crystal Structure, DFT Calculation, Biophysical and Molecular Docking Studies

2020 ◽  
Vol 65 (11) ◽  
pp. 5393-5404
Author(s):  
Urmila Saha ◽  
Malay Dolai ◽  
Gopinatha Suresh Kumar ◽  
Ray J. Butcher ◽  
Saugata Konar
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Dft Calculation ◽  
Docking Studies ◽  
Molecular Docking Studies
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