What drives the H-abstraction reaction in bio-mimetic oxoiron-bTAML complexes? A computational investigation

2018 ◽  
Vol 20 (20) ◽  
pp. 13845-13850
Author(s):  
Anagh Mukherjee ◽  
Santanu Pattanayak ◽  
Sayam Sen Gupta ◽  
Kumar Vanka
Keyword(s):  
Bond Activation ◽  
Computational Investigation ◽  
Abstraction Reaction

Monomeric iron-oxo units have been confirmed as intermediates involved in the C–H bond activation in various metallo-enzymes.

Arene C–H bond activation and methane formation by a methylplatinum(ii) complex: experimental and theoretical elucidation of the mechanism

2019 ◽  
Vol 43 (21) ◽  
pp. 8005-8014 ◽  
Author(s):  
Asma Nahaei ◽  
S. Masoud Nabavizadeh ◽  
Fatemeh Niroomand Hosseini ◽  
S. Jafar Hoseini ◽  
Mahdi M. Abu-Omar
Keyword(s):  
Bond Activation ◽  
Oxidative Addition ◽  
Methane Formation ◽  
Donor Atom ◽  
Computational Investigation ◽  
Hydride Complex

A combined experimental/computational investigation reveals that the cyclometalation of [PtMe2(DMSO)2], 1, by HC^N ligands proceeds via HC^N coordination through the N donor atom, oxidative addition of the arene C–H bond, and final dissociation of methane from a platinum hydride complex.

Experimental and Computational Investigation of C−N Bond Activation in Ruthenium N-Heterocyclic Carbene Complexes

2010 ◽  
Vol 132 (51) ◽  
pp. 18408-18416 ◽  
Author(s):  
L. Jonas L. Häller ◽  
Michael J. Page ◽  
Stefan Erhardt ◽  
Stuart A. Macgregor ◽  
Mary F. Mahon ◽  
...  
Keyword(s):  
Bond Activation ◽  
Computational Investigation ◽  
Carbene Complexes

COMPUTATIONAL INVESTIGATION OF DIMPLE EFFECTS ON HEAT TRANSFER AND FRICTION FACTOR IN A LAMILLOY COOLING STRUCTURE

2015 ◽  
Vol 22 (2) ◽  
pp. 147-175 ◽  
Author(s):  
Lei Luo ◽  
Chenglong Wang ◽  
Lei Wang ◽  
Bengt Sunden ◽  
Songtao Wang
Keyword(s):  
Heat Transfer ◽  
Friction Factor ◽  
Computational Investigation

In silico ADME, Bioactivity and Toxicity Parameters Calculation of Some Selected Anti-Tubercular Drugs

2016 ◽  
Vol 6 (6) ◽  
pp. 77 ◽  
Author(s):  
Shashank Shekhar Mishra ◽  
Chandra Shekhar Sharma ◽  
Hemendra Pratap Singh ◽  
Harshda Pandiya ◽  
Neeraj Kumar
Keyword(s):  
Antibiotic Resistance ◽  
In Silico ◽  
Bacillus Calmette Guerin ◽  
Computational Investigation ◽  
Pharmacological Profile ◽  
In Silico Toxicity ◽  
Is Development ◽  
Potent Drug ◽  
Minimal Resistance ◽  
Parameters Calculation

Tuberculosis, one of the most frequent infectious diseases, is caused by a mycobacterium tuberculosis bacteria and it infects several hundred million people each year, results in several million deaths annually. Because there is development of antibiotic resistance, the disease becomes incurable. So, in the absence of effective and potent drug with minimal resistance problems, the mortality rate increases annually. In this computational investigation, we performed In-silico ADME, bioactivity and toxicity parameters calculation of some selected anti-tuberculosis agents. To design a new molecule having good pharmacological profile, this study will provide the lead information.Key Words: Tuberculosis (TB), Bacillus Calmette-Guerin vaccine, TPSA, In Silico toxicity

Experimental and computational investigation of supersonic impinging jets

AIAA Journal ◽  
2002 ◽  
Vol 40 ◽  
pp. 599-609 ◽  
Author(s):  
F. S. Alvi ◽  
J. A. Ladd ◽  
W. Bower
Keyword(s):  
Impinging Jets ◽  
Computational Investigation

Initial Computational Investigation Toward Passive Transition Delay Using a Phononic Subsurface

2021 ◽  
Author(s):  
Caleb J. Barnes ◽  
Carson L. Willey ◽  
Kevin Rosenberg ◽  
Albert Medina ◽  
Abigail T. Juhl
Keyword(s):  
Computational Investigation ◽  
Passive Transition ◽  
Transition Delay
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