scholarly journals Transition metal–assisted carbonization of small organic molecules toward functional carbon materials

2018 ◽  
Vol 4 (7) ◽  
pp. eaat0788 ◽  
Author(s):  
Zhen-Yu Wu ◽  
Shi-Long Xu ◽  
Qiang-Qiang Yan ◽  
Zhi-Qin Chen ◽  
Yan-Wei Ding ◽  
...  
Keyword(s):  
Transition Metal ◽  
Organic Molecules ◽  
Carbon Materials ◽  
Small Organic Molecules

scholarly journals Aldehydes as powerful initiators for photochemical transformations

2020 ◽  
Vol 16 ◽  
pp. 833-857 ◽  
Author(s):  
Maria A Theodoropoulou ◽  
Nikolaos F Nikitas ◽  
Christoforos G Kokotos
Keyword(s):  
Transition Metal ◽  
Organic Synthesis ◽  
Organic Molecules ◽  
Photophysical Properties ◽  
Organic Transformations ◽  
Aliphatic Aldehydes ◽  
Small Organic Molecules ◽  
Photochemical Transformations ◽  
The Way

Photochemistry, the use of light to promote organic transformations, has been known for more than a century but only recently has revolutionized the way modern chemists are thinking. Except from transition metal-based complexes, small organic molecules have been introduced as catalysts or initiators. In this review, we summarize the potential that (aromatic or aliphatic) aldehydes have as photoinitiators. The photophysical properties and photoreactivity of benzaldehyde are initially provided, followed by applications of aldehydes as initiators for polymerization reactions. Finally, the applications to date regarding aldehydes as photoinitiators in organic synthesis are presented.

scholarly journals Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials

2014 ◽  
Vol 16 (20) ◽  
pp. 9327-9336 ◽  
Author(s):  
Yeping Xu ◽  
Tobias Watermann ◽  
Hans-Heinrich Limbach ◽  
Torsten Gutmann ◽  
Daniel Sebastiani ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Mesoporous Carbon ◽  
Organic Molecules ◽  
Carbon Materials ◽  
Ordered Mesoporous Carbon ◽  
Small Organic Molecules ◽  
Ordered Mesoporous ◽  
Geometric Confinement ◽  
Chemical Shift Calculations ◽  
Mesoporous Carbon Materials

Confinement effects on water, benzene and pyridine in mesoporous carbon materials were probed by 1H-MAS NMR and chemical shift calculations.

scholarly journals Small organic molecules with tailored structures: initiators in the transition-metal-free C–H arylation of unactivated arenes

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14500-14509 ◽  
Author(s):  
Zhenghui Liu ◽  
Peng Wang ◽  
Yu Chen ◽  
Zhenzhong Yan ◽  
Suqing Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Efficient Synthesis ◽  
Small Organic Molecules ◽  
Small Organic Molecule ◽  
Metal Free ◽  
Aryl Iodides

A small organic molecule was tailored for the efficient synthesis of biphenyl and its derivatives from aryl iodides.

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>

scholarly journals Interaction Mechanisms between Lithium Polysulfides/Sulfide and Small Organic Molecules

ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 4995-5000 ◽  
Author(s):  
Jiaxiang Zhang ◽  
Junwen Yang ◽  
Ziyue Liu ◽  
Bin Zheng
Keyword(s):  
Organic Molecules ◽  
Small Organic Molecules ◽  
Interaction Mechanisms

Dual functioning porous catalysts: Robust electro-oxidation of small organic molecules and water electrolysis at bimetallic Ni/Cu foam

2021 ◽  
Author(s):  
Mohamed R. Rizk ◽  
Muhammad G. Gamal ◽  
Amina Mazhar ◽  
Mohamed El-Deab ◽  
Bahgat El-Anadouli
Keyword(s):  
Thin Layer ◽  
Organic Molecules ◽  
Water Electrolysis ◽  
Single Step ◽  
Hydrogen Bubble ◽  
Small Organic Molecules ◽  
Porous Catalysts ◽  
Electro Oxidation ◽  
Bubble Template ◽  
Cu Foam

In this work, we report a single-step preparation of porous Ni-based foams thin layer atop Cu substrate via a facile dynamic hydrogen bubble template technique (DHBT). The prepared porous Ni-based...

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