scholarly journals Redox reactions of small organic molecules using ball milling and piezoelectric materials

Science ◽  
2019 ◽  
Vol 366 (6472) ◽  
pp. 1500-1504 ◽  
Author(s):  
Koji Kubota ◽  
Yadong Pang ◽  
Akira Miura ◽  
Hajime Ito
Keyword(s):  
Ball Milling ◽  
Organic Molecules ◽  
Piezoelectric Materials ◽  
Mechanical Energy ◽  
Diazonium Salts ◽  
Small Organic Molecules ◽  
Bond Forming ◽  
Complementary Method ◽  
The Past ◽  
Redox Activation

Over the past decade, photoredox catalysis has harnessed light energy to accelerate bond-forming reactions. We postulated that a complementary method for the redox-activation of small organic molecules in response to applied mechanical energy could be developed through the piezoelectric effect. Here, we report that agitation of piezoelectric materials via ball milling reduces aryl diazonium salts. This mechanoredox system can be applied to arylation and borylation reactions under mechanochemical conditions.

Microwave-assisted organo-catalyzed C-C and C-X (heteroatom) bond-forming reactions-An overview

2021 ◽  
Vol 08 ◽  
Author(s):  
Kantharaju Kamanna ◽  
Yamanappagouda Amaregouda
Keyword(s):  
Organic Molecules ◽  
Organic Transformations ◽  
Large Area ◽  
High Demand ◽  
Moisture Sensitivity ◽  
Small Organic Molecules ◽  
Bond Forming ◽  
Direct Benefits ◽  
Speed Up ◽  
Chemical Manufacture

: Organocatalysis defines small organic molecules exclusively containing carbon, hydrogen, oxygen, nitrogen, sulfur and phosphorous atom to speed-up the chemical reactions. Researcher demonstrated large area of applications in various organic transformations catalyzed by the organocatalysts, due to their less moisture sensitivity and air, easy abundance, less polluting, not interfere with the final product and inexpensive. This highlights high demand and direct benefits in the pharmaceutical intermediate and fine chemical manufacture compared to other conventional transition metal and enzyme catalysts. This review article intends to compile literature reported application of the microwave accelerated organocatalyzed carbon-carbon and carbon–heteroatom bond formation reactions reported in the literature.

Organocatalytic Synthesis of Heterocycles: A Brief Overview Covering Recent Aspects

2020 ◽  
Vol 07 ◽  
Author(s):  
Rajib Sarkar ◽  
Chhanda Mukhopadhyay
Keyword(s):  
Organic Synthesis ◽  
Organic Molecules ◽  
Synthetic Methods ◽  
Environmentally Benign ◽  
Reaction Conditions ◽  
Small Organic Molecules ◽  
Heterocycle Synthesis ◽  
The Past ◽  
Metal Catalyzed ◽  
Atom Bond

Abstract:: The use of small organic molecules as organocatalysts in organic synthesis has intensely studied over the past decade. In this emerging field, considerable study has led to the introduction of various efficient organocatalyzed synthetic methods of carbon-carbon and carbon-hetero atom bond formations. The use of these organocatalysts also emerged environmentally benign reaction conditions compared to the metal catalyzed transformations. In this review, we make a special attention on the most recent organocatalytic protocols reported for the synthesis of heterocycles. The works have been outlined by depending on the organocatalysts used as (i) nitrogen based molecules as organocatalyst, (ii) NHCs as organocatalyst, and (iii) phosphorus based molecules as organocatalyst. The discussion intends to reveal the scope as well as vitality of organocatalysis in the area of heterocycle synthesis.

scholarly journals Sixth blind test of organic crystal-structure prediction methods

2014 ◽  
Vol 70 (4) ◽  
pp. 776-777 ◽  
Author(s):  
Colin R. Groom ◽  
Anthony M. Reilly
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Organic Molecules ◽  
Prediction Methods ◽  
Crystal Structure Prediction ◽  
Cambridge Crystallographic Data Centre ◽  
Blind Test ◽  
Small Organic Molecules ◽  
Data Centre ◽  
The Past

Over the past 15 years progress in predicting crystal structures of small organic molecules has been charted by a series of blind tests hosted by the Cambridge Crystallographic Data Centre. This letter announces a sixth blind test to take place between September 2014 and August 2015, giving details of the target systems and the revised procedure. We hope that as many methods as possible will be assessed and benchmarked in this new blind test.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

Connecting Remote C–H Bond Functionalization and Decarboxylative Coupling Using Simple Amines

2019 ◽  
Author(s):  
Francisco de Azambuja ◽  
Ming-Hsiu Yang ◽  
Alexander Bruecker ◽  
Paul Cheong ◽  
Ryan Altman
Keyword(s):  
Organic Molecules ◽  
Mechanistic Studies ◽  
Bond Functionalization ◽  
Bond Forming ◽  
Decarboxylative Coupling

The manuscript describes a Pd-catalyzed reaction of benzylic electrophiles that gives para-substituted arene products. Mechanistic studies suggest a mechanism involving a dearomative C–C bond-forming step, followed by base-mediated rearomatization. This mechanism is uncommon and underappreciated in Pd-catalysis and further exploitation of this mechanism should enable access to other organic molecules.

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