The quest for a better system for evaluating pi-electron substituent constant: a comparison of benzoic, acrylic and tria-, penta-, heptafulvene-based carboxylic acids. A computational study

2013 ◽  
Vol 26 (11) ◽  
pp. 892-897 ◽  
Author(s):  
Wojciech P. Oziminski
Keyword(s):  
Carboxylic Acids ◽  
Computational Study ◽  
Substituent Constant

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.

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.

Conformational analysis of some substituted silatranyl-carboxylic acids produced by computational study and NMR spectroscopy

1995 ◽  
Vol 372 (2-3) ◽  
pp. 249-256 ◽  
Author(s):  
Xiaodong Zhang ◽  
Shizen Mao ◽  
Lianfang Shen ◽  
Chaohui Ye ◽  
Renxi Zhuo ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Conformational Analysis ◽  
Carboxylic Acids ◽  
Computational Study

scholarly journals A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91893-91903 ◽  
Author(s):  
David Santos-Carballal ◽  
Zhimei Du ◽  
Helen E. King ◽  
Nora H. de Leeuw
Keyword(s):  
Carboxylic Acids ◽  
Computational Study ◽  
Atomistic Simulations ◽  
Interatomic Potentials

Atomistic simulations based on interatomic potentials show that a range of carboxylic acids adsorb to goethite surfaces.

scholarly journals The mechanism underlying the functionalisation of cobalt nanoparticles by carboxylic acids: a first-principles computational study

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Umberto Terranova ◽  
Nora Henriette De Leeuw
Keyword(s):  
Magnetic Nanoparticles ◽  
Carboxylic Acid ◽  
Carboxylic Acids ◽  
First Principles ◽  
Computational Study ◽  
Drug Carriers ◽  
Cobalt Nanoparticles ◽  
Magnetic Saturation ◽  
Significant Interest

The promise of biocompatible magnetic nanoparticles with high magnetic saturation for implementation as drug carriers and hyperthermia agents has generated significant interest in functionalised cobalt nanoparticles. Carboxylic acid coatings on...

Intermolecular and Intramolecular Friedel‐Crafts Acylation of Carboxylic Acids using Binary Ionic Liquids: An Experimental and Computational Study

2022 ◽  
Vol 7 (2) ◽  
Author(s):  
Hai Truong Nguyen ◽  
Nghia Le ◽  
Yoshiyuki Kawazoe ◽  
Nguyen‐Nguyen Pham‐Tran ◽  
Phuong Hoang Tran
Keyword(s):  
Ionic Liquids ◽  
Carboxylic Acids ◽  
Computational Study

Boron Ester-Catalyzed Amidation of Carboxylic Acids with Amines: Mechanistic Rationale by Computational Study

2018 ◽  
Vol 13 (18) ◽  
pp. 2685-2690 ◽  
Author(s):  
Yuan-Ye Jiang ◽  
Ben Hu ◽  
Zhong-Yan Xu ◽  
Rui-Xue Zhang ◽  
Tian-Tian Liu ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Computational Study
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