Oxido-molybdenum complexes obtained by Cl/O interchange between MoCl5 and carboxylic acids: a crystallographic, spectroscopic and computational study

2014 ◽  
Vol 43 (43) ◽  
pp. 16416-16423 ◽  
Author(s):  
Marco Bortoluzzi ◽  
Fabio Marchetti ◽  
Guido Pampaloni ◽  
Stefano Zacchini
Keyword(s):  
Carboxylic Acids ◽  
Computational Study ◽  
Molybdenum Complexes ◽  
First Time

The reactivity of MoCl5 with carboxylic acids has been elucidated for the first time. The reactions are featured by the chlorinating behaviour of MoCl5, rather than affording the respective carboxylato complexes.

Copper-Catalyzed Hydrocarboxylation of Allenes

2019 ◽  
Author(s):  
Rémi blieck ◽  
Marc Taillefer ◽  
Florian Monnier
Keyword(s):  
Carboxylic Acids ◽  
Copper Catalysis ◽  
Ligand Free ◽  
First Time

The addition of carboxylic acids to allenes was performed for the first time with copper catalysis. The hydrocarboxylation reaction is totally regio- and stereoselective, ligand-free and used catalytic amounts of copper and base.

scholarly journals Comparison of ±σ-hole and ±R˙-hole interactions formed by tetrel-containing complexes: a computational study

RSC Advances ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 4011-4021
Author(s):  
Mahmoud A. A. Ibrahim ◽  
Ebtisam M. Z. Telb
Keyword(s):  
Computational Study ◽  
First Time

The characteristics and nature of ±R˙-hole interactions were uncovered for the first time and compared to their ±σ-hole analogs in ˙TF3⋯ and W–T–F3⋯B/R˙/A complexes.

A computational study on the mechanism of ynamide-mediated amide bond formation from carboxylic acids and amines

2017 ◽  
Vol 15 (30) ◽  
pp. 6367-6374 ◽  
Author(s):  
Song-Lin Zhang ◽  
Hai-Xing Wan ◽  
Zhu-Qin Deng
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Bond Formation ◽  
Amide Bond ◽  
Reactivity Pattern ◽  
Amide Bond Formation ◽  
Coupling Reagent ◽  
Catalytic Effects ◽  
Acid Substrate

A detailed computational study is presented on the reaction mechanism of ynamide-mediated condensation of carboxylic acids with amines to produce amides, which elucidates the reactivity pattern of the coupling reagent ynamide and discloses crucial bifunctional catalytic effects of the carboxylic acid substrate during aminolysis.

Redshift or Adduct Stabilization—A Computational Study of Hydrogen Bonding in Adducts of Protonated Carboxylic Acids

2009 ◽  
Vol 15 (2) ◽  
pp. 239-248 ◽  
Author(s):  
Solveig Gaarn Olesen ◽  
Steen Hammerum
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Strength ◽  
Bond Length ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Proton Affinities ◽  
Oh Groups ◽  
Hydrogen Bond Strength ◽  
Length Changes

It is generally expected that the hydrogen bond strength in a D–H•••A adduct is predicted by the difference between the proton affinities (Δ PA) of D and A, measured by the adduct stabilization, and demonstrated by the infrared (IR) redshift of the D–H bond stretching vibrational frequency. These criteria do not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The Δ PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length changes and the redshift favor the Z OH group, matching the results of NBO and AIM calculations. This reflects that the thermochemistry of adduct formation is not a good measure of the hydrogen bond strength in charged adducts, and that the ionic interactions in the E and Z adducts of protonated carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength.

scholarly journals Late-Stage β-C(sp3)–H Deuteration of Carboxylic Acids

2021 ◽  
Author(s):  
Alexander Uttry ◽  
Sourjya Mal ◽  
Manuel van Gemmeren
Keyword(s):  
Carboxylic Acid ◽  
Carboxylic Acids ◽  
Late Stage ◽  
Bioactive Molecules ◽  
Wide Range ◽  
Catalyst Systems ◽  
First Time

Carboxylic acid moieties are highly abundant in bioactive molecules. In this study we describe the late-stage β-C(sp<sup>3</sup>)–H deuteration of free carboxylic acids. Based on our finding that the C–H activation with our catalyst systems is reversible, the de-deuteration process was first optimized. The resulting conditions involve ethylenediamine-based ligands, which, amongst other positions, for the first time enables the functionalization of non-activated methylene β-C(sp<sup>3</sup>)–H bonds and can be used to achieve the desired deuteration when using a deuterated solvent. The reported method allows for the functionalization of a wide range of free carboxylic acids with diverse substitution patterns, as well as the late-stage deuteration of bioactive molecules and related frameworks.

Computational Design and Analysis of Nitinol-Based Arch Wedge Support

2018 ◽  
Author(s):  
Tyler Stranburg ◽  
Yucheng Liu ◽  
Harish Chander ◽  
Adam Knight
Keyword(s):  
Boundary Conditions ◽  
Mechanical Response ◽  
Computational Study ◽  
Experimental Testing ◽  
Permanent Deformation ◽  
Computational Design ◽  
Element Analysis ◽  
Human Movements ◽  
First Time ◽  
Human Motions

A nitinol-based arch wedge support (AWS) was designed using computational approach. Finite element analysis (FEA) was performed to on this design to assess the influence of loading, boundary conditions, and thickness on the mechanical response of the computer-aid design (CAD) model. Five loading conditions caused by different human movements, two boundary conditions, and three thicknesses are involved in this computational study. FEA results showed that the presented AWS design can resist forces caused by different human motions without generating any permanent deformation. The study features the first time to design and evaluate a thin-walled nitinol AWS model. The results of this study form the background of prototyping and experimental testing of the design in the next phase.

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

Computational study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes

2017 ◽  
Vol 4 (10) ◽  
pp. 1987-1998 ◽  
Author(s):  
Yang Wang ◽  
Yan Qiao ◽  
Donghui Wei ◽  
Mingsheng Tang
Keyword(s):  
Computational Study ◽  
Mechanistic Study ◽  
Aliphatic Aldehydes ◽  
First Time

A mechanistic study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes has been performed for the first time.

A sodium trifluoromethanesulfinate-mediated photocatalytic strategy for aerobic oxidation of alcohols

2020 ◽  
Vol 56 (82) ◽  
pp. 12443-12446
Author(s):  
Xianjin Zhu ◽  
Can Liu ◽  
Yong Liu ◽  
Haijun Yang ◽  
Hua Fu
Keyword(s):  
Carboxylic Acids ◽  
Aerobic Oxidation ◽  
Primary Alcohols ◽  
Oxidation Of Alcohols ◽  
First Time

A sodium trifluoromethanesulfinate-mediated photocatalytic strategy for the aerobic oxidation of secondary and primary alcohols to ketones and carboxylic acids has been developed for the first time.

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