Conformational study, Rotation Barrier and Solvent Effect of bi-1,2,3-triazole compounds using DFT calculations

2021 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
Maimoonah Qasim ◽  
Hassan Abdallah
Keyword(s):  
Dft Calculations ◽  
Solvent Effect ◽  
Rotation Barrier ◽  
Conformational Study

scholarly journals Novel edaravone-based azo dyes: efficient synthesis, characterization, antibacterial activity, DFT calculations and comprehensive investigation of the solvent effect on the absorption spectra

RSC Advances ◽  
2020 ◽  
Vol 10 (59) ◽  
pp. 35729-35739
Author(s):  
Mohammad Amin Davasaz Rabbani ◽  
Behzad Khalili ◽  
Hamid Saeidian
Keyword(s):  
Antibacterial Activity ◽  
Dft Calculations ◽  
Solvent Effect ◽  
Absorption Spectra ◽  
Azo Dyes ◽  
Drug Combination ◽  
Azo Compounds ◽  
Efficient Synthesis ◽  
Comprehensive Investigation ◽  
Anions And Cations

The present study deals with designing and synthesizing novel dyes using the drug combination of edaravone and azo compounds which can be used as an indicator for anions and cations.

scholarly journals Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations

2018 ◽  
Vol 1157 ◽  
pp. 434-443 ◽  
Author(s):  
Leandro Trupp ◽  
Sergio L. Laurella ◽  
M. Cristina Tettamanzi ◽  
Beatriz C. Barja ◽  
Andrea C. Bruttomesso
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Nmr Assignment ◽  
Conformational Study ◽  
Troger's Base

A physicochemical and conformational study of co-solvent effect on the molecular interactions between similarly charged protein surfactant (BSA-SDBS) system

2020 ◽  
Vol 142 ◽  
pp. 106022 ◽  
Author(s):  
Vivek Sharma ◽  
Osvaldo Yañez ◽  
Melissa Alegría-Arcos ◽  
Ashish Kumar ◽  
Ramesh C. Thakur ◽  
...  
Keyword(s):  
Solvent Effect ◽  
Molecular Interactions ◽  
Conformational Study

Stereochemical and conformational study on fenoterol by ECD spectroscopy and TD-DFT calculations

2014 ◽  
Vol 91 ◽  
pp. 92-96 ◽  
Author(s):  
Daniele Tedesco ◽  
Riccardo Zanasi ◽  
Irving W. Wainer ◽  
Carlo Bertucci
Keyword(s):  
Dft Calculations ◽  
Conformational Study ◽  
Td Dft

scholarly journals Conformational Study of Monomeric 2,3-Butanediols by Matrix-Isolation Infrared Spectroscopy and DFT Calculations

2006 ◽  
Vol 110 (12) ◽  
pp. 4169-4179 ◽  
Author(s):  
A. J. Lopes Jesus ◽  
Mário T. S. Rosado ◽  
Igor Reva ◽  
Rui Fausto ◽  
M. Ermelinda Eusébio ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Matrix Isolation ◽  
Conformational Study

Hydrogenation of CO2 to Methanol Catalyzed by Manganese Pincer Complex: Insights on Mechanism and Solvent Effect

2021 ◽  
Author(s):  
Lin Zhang ◽  
Min Pu ◽  
Ming Lei
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrogenation Of Co2 ◽  
Pincer Complex ◽  
Hydrogenation Of Carbon Dioxide

Herein density functional theory (DFT) calculations were employed to explore the reaction mechanism of three cascade cycles for the hydrogenation of carbon dioxide to methanol (CO2 + 3H2 → CH3OH...

scholarly journals Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy

2006 ◽  
Vol 307 (1) ◽  
pp. 56-65 ◽  
Author(s):  
M VUEBA ◽  
M PINA ◽  
F VEIGA ◽  
J SOUSA ◽  
L DECARVALHO
Keyword(s):  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Conformational Study
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