Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor

2016 ◽  
Vol 15 (2) ◽  
pp. 97-106
Author(s):  
Ambrish Kumar Srivastava ◽  
Abhishek Kumar ◽  
Neeraj Misra
Keyword(s):  
Density Functional Theory ◽  
Dihydrofolate Reductase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Quantum Chemical Studies for Some Thiazolidinone Derivatives Using Density Functional Theory

2015 ◽  
Vol 21 (9) ◽  
pp. 2717-2726
Author(s):  
Md. Shahzad Khan ◽  
Md. Mushtaque ◽  
Mohd. Shahid Khan ◽  
Anurag Srivastava ◽  
Kakul Husain
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Vibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach

2019 ◽  
Vol 11 (01) ◽  
pp. 17-24
Author(s):  
Tanveer Hasan ◽  
P. K. Singh ◽  
S. H. Mehdi
Keyword(s):  
Title Compound ◽  
Quantum Chemical ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Dft Method ◽  
Functional Theory ◽  
Electronic Parameters ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Equilibrium Geometries

Theoretical quantum chemical studies and spectroscopic investigations on “Dimethylbipyridinylzinc (0) C12H14N2Zn” have been carried out. The quantum chemical density functional theory (DFT) method at B3LYP/3-21G level is used to obtain the equilibrium geometries. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The NLO behaviour of the title compound is described by electric parameters like dipole moment, polarizability and first hyperpolarizability. Besides it the thermodynamical and electronic parameters are also calculated to get a better insight of the molecule under study.

Operando Infrared Spectroscopic and Quantum-chemical Studies on Iridium-catalyzed Hydroformylation

2012 ◽  
Vol 67 (10) ◽  
pp. 1061-1069 ◽  
Author(s):  
Dieter Hess ◽  
Bernd Hannebauer ◽  
Matthias Königa ◽  
Matthias Reckers ◽  
Stefan Buchholz ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Density Functional Theory Level ◽  
Iridium Catalyst ◽  
The Density Functional Theory ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Similarities And Differences ◽  
Activity Enhancement

Hydroformylation of 1-butene using a triphenylphosphine-modified iridium catalyst was investigated by operando infrared spectroscopy. The spectra were interpreted by comparison with quantumchemically calculated vibrational spectra at the density functional theory level. The processes during activation of the catalyst and hydroformylation were investigated in detail, and the results are discussed. The recently discovered phenomenon of activity enhancement in iridium-catalyzed hydroformylation by a preceding activation step, in which the reaction mixture is treated with synthesis gas containing an excess of carbon monoxide under pressure, could be correlated with the appearance of a complex HIr(PPh3)(CO)3. The similarities and differences between iridium- and rhodium-catalyzed hydroformylation are discussed.

Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations

2015 ◽  
Vol 44 (35) ◽  
pp. 15450-15462 ◽  
Author(s):  
Biswajit Sadhu ◽  
Mahesh Sundararajan ◽  
Gunasekaran Velmurugan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ion Pair ◽  
Cooperative Binding ◽  
Binding Mechanism ◽  
Functional Theory ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Cesium Salts

Quantum chemical studies predict the binding of Cesium salts to multitopic ion-pair receptor is through cooperative mechanism.

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

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