Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modelling

2022 ◽  
pp. 333-354
Author(s):  
Alexander V. Glushkov ◽  
Olga Y. Khetselius ◽  
Alexander N. Sofronkov ◽  
Andrey A. Svinarenko
Keyword(s):  
Green Chemistry ◽  
Quantum Chemical ◽  
Computational Approaches ◽  
Catalytic Processes

Catalyst- and Solvent-Free Hydrophosphorylation of Ketones with Secondary Phosphine Oxides: Green Synthesis of Tertiary α-Hydroxyphosphine Oxides

Synthesis ◽  
2020 ◽  
Vol 52 (15) ◽  
pp. 2224-2232
Author(s):  
Boris A. Trofimov ◽  
Nina K. Gusarova ◽  
Nina I. Ivanova ◽  
Kseniya O. Khrapova ◽  
Pavel A. Volkov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Green Chemistry ◽  
Green Synthesis ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Solvent Free ◽  
Secondary Phosphine ◽  
Phosphine Oxides ◽  
Intramolecular Hydrogen ◽  
Solvent Free Reaction

Tertiary α-hydroxyphosphine oxides have been synthesized via the catalyst- and solvent-free reaction between available secondary phosphine oxides and aliphatic, aromatic and heteroaromatic ketones at 20–62 °C in near to 96–98% yield. The developed method meets the requirements of green chemistry and the PASE (pot, atom, step economy) paradigm. According to quantum-chemical calculations at the B3LYP/6-311++G(d,p) level, the synthesized hydroxyphosphine oxides feature a weak (≈3 kcal·mol–1) O−H···O=P intramolecular hydrogen bond.

scholarly journals Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approach

2015 ◽  
Vol 17 (8) ◽  
pp. 6016-6027 ◽  
Author(s):  
Shaun T. Mutter ◽  
François Zielinski ◽  
James R. Cheeseman ◽  
Christian Johannessen ◽  
Paul L. A. Popelier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Activity ◽  
Quantum Chemical ◽  
Glucuronic Acid ◽  
State Of The Art ◽  
Conformational Dynamics ◽  
Conformational Space ◽  
Computational Approaches ◽  
Raman Optical Activity ◽  
Quantum Chemical Approach

Raman optical activity combined with state-of-the-art computational approaches successfully probes the conformational space of two important carbohydrates.

Electrodynamical and quantum-chemical approaches to modeling the electrochemical and catalytic processes on metals, metal alloys, and semiconductors

2009 ◽  
Vol 109 (14) ◽  
pp. 3473-3481 ◽  
Author(s):  
A. V. Glushkov ◽  
P. A. Kondratenko ◽  
Ya. I. Lepikh ◽  
A. P. Fedchuk ◽  
L. Lovett ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Metal Alloys ◽  
Catalytic Processes

Catalytic processes for the direct synthesis of dimethyl carbonate from CO2 and methanol: A review

2021 ◽  
Author(s):  
Dichao Shi ◽  
Svetlana Heyte ◽  
Mickael Capron ◽  
Sebastien Paul
Keyword(s):  
Green Chemistry ◽  
Dimethyl Carbonate ◽  
Direct Synthesis ◽  
Catalytic Processes

Direct synthesis of dimethyl carbonate (DMC) from CO2 and methanol has recently drawn much attention because such a process would allow the application of the green chemistry principles. However, its...

A critical approach toward resonance-assistance in the intramolecular hydrogen bond interaction of 3,5-diiodosalicylic acid: a spectroscopic and computational investigation

2015 ◽  
Vol 14 (6) ◽  
pp. 1147-1162
Author(s):  
Bijan K. Paul ◽  
Narayani Ghosh ◽  
Ramakanta Mondal ◽  
Saptarshi Mukherjee
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Quantum Chemical ◽  
Computational Investigation ◽  
Critical Approach ◽  
Hydrogen Bond Interaction ◽  
Computational Approaches ◽  
Bond Interaction ◽  
Intramolecular Hydrogen

The photophysics and partial covalency in the intramolecular H-bond of3,5-DISAare addressed from spectroscopic and advanced quantum chemical computational approaches.

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