scholarly journals Dehydrogenation of formic acid by Ir–bisMETAMORPhos complexes: experimental and computational insight into the role of a cooperative ligand

2015 ◽  
Vol 6 (2) ◽  
pp. 1027-1034 ◽  
Author(s):  
Sander Oldenhof ◽  
Martin Lutz ◽  
Bas de Bruin ◽  
Jarl Ivar van der Vlugt ◽  
Joost N. H. Reek
Keyword(s):  
Formic Acid ◽  
Computational Methods ◽  
Dual Role ◽  
Insight Into

The synthesis of Ir-complexes with three bisMETAMORPhos ligands is reported. The activity of these systems towards HCOOH dehydrogenation and the dual role of the ligand during catalysis is discussed, using spectroscopic and computational methods.

scholarly journals Role of Computational Methods in Going beyond X-ray Crystallography to Explore Protein Structure and Dynamics

2018 ◽  
Vol 19 (11) ◽  
pp. 3401 ◽  
Author(s):  
Ashutosh Srivastava ◽  
Tetsuro Nagai ◽  
Arpita Srivastava ◽  
Osamu Miyashita ◽  
Florence Tama
Keyword(s):  
Protein Dynamics ◽  
Computational Methods ◽  
Protein Structures ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
X Ray ◽  
X Ray Crystallography ◽  
Insight Into

Protein structural biology came a long way since the determination of the first three-dimensional structure of myoglobin about six decades ago. Across this period, X-ray crystallography was the most important experimental method for gaining atomic-resolution insight into protein structures. However, as the role of dynamics gained importance in the function of proteins, the limitations of X-ray crystallography in not being able to capture dynamics came to the forefront. Computational methods proved to be immensely successful in understanding protein dynamics in solution, and they continue to improve in terms of both the scale and the types of systems that can be studied. In this review, we briefly discuss the limitations of X-ray crystallography in studying protein dynamics, and then provide an overview of different computational methods that are instrumental in understanding the dynamics of proteins and biomacromolecular complexes.

scholarly journals The Role of Homoaromaticity in the Tropylium-Catalyzed Carboxylic Acid O-H Insertion with Diazoesters

2022 ◽  
Author(s):  
Anakuthil Anoop ◽  
Venkataraman Ganesh
Keyword(s):  
Carboxylic Acid ◽  
Dft Calculations ◽  
Computational Model ◽  
Computational Methods ◽  
Transition States ◽  
Energy Profiles ◽  
Clear Insight ◽  
Hydroxy Esters ◽  
Insight Into

The tropylium catalyzed carboxylic acid O-H insertion with diazoesters providing α-hydroxy esters was reported recently through an activated carbene as the key intermediate. We report a revised mechanism involving a unique homoaromatic intermediate with the tropylium ion and the diazoester based on the DFT calculations. Our computational model provides a clear insight into the binding of the tropylium ion with the diazoester providing the homoaromatic intermediate. The reaction profiles of four different pathways were compared. The energies of the intermediates and the transition states are reported at B97-D3(SMD)/def2TZVP//B97-D3/def2TZVP (in dichloromethane). The energy profiles were compared across a few computational methods to study the sensitivity of our model across methods.

A photoactive bimetallic framework for direct aminoformylation of nitroarenes

2016 ◽  
Vol 18 (4) ◽  
pp. 1019-1022 ◽  
Author(s):  
R. B. Nasir Baig ◽  
Sanny Verma ◽  
Mallikarjuna N. Nadagouda ◽  
Rajender S. Varma
Keyword(s):  
Formic Acid ◽  
Carbon Nitride ◽  
Bimetallic Catalyst ◽  
Nitro Compounds ◽  
Dual Role ◽  
Graphitic Carbon Nitride ◽  
Aromatic Nitro Compounds ◽  
Aromatic Nitro ◽  
Chemical Conditions

A bimetallic catalyst, AgPd@g-C3N4, on graphitic carbon nitride enables the concerted reductive formylation of aromatic nitro compounds under photo-chemical conditions; formic acid serves the dual role of a hydrogen source and a formylating agent.

Sign in / Sign up

Export Citation Format

Share Document