Computational study of SERS effects in some aliphatic and cyclic carboxylic acids with silver nanomaterials

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.

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

European Journal of Mass Spectrometry ◽

10.1255/ejms.970 ◽

2009 ◽

Vol 15 (2) ◽

pp. 239-248 ◽

Cited By ~ 4

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.

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

Dalton Transactions ◽

10.1039/c4dt02201g ◽

2014 ◽

Vol 43 (43) ◽

pp. 16416-16423 ◽

Cited By ~ 7

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.

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(05)80017-x ◽

1995 ◽

Vol 372 (2-3) ◽

pp. 249-256 ◽

Cited By ~ 1

Author(s):

Xiaodong Zhang ◽

Shizen Mao ◽

Lianfang Shen ◽

Chaohui Ye ◽

Renxi Zhuo ◽

...

Keyword(s):

Nmr Spectroscopy ◽

Conformational Analysis ◽

Carboxylic Acids ◽

Computational Study

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

RSC Advances ◽

10.1039/c6ra12377e ◽

2016 ◽

Vol 6 (94) ◽

pp. 91893-91903 ◽

Cited By ~ 3

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.

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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

Journal of Physical Organic Chemistry ◽

10.1002/poc.3187 ◽

2013 ◽

Vol 26 (11) ◽

pp. 892-897 ◽

Cited By ~ 3

Author(s):

Wojciech P. Oziminski

Keyword(s):

Carboxylic Acids ◽

Computational Study ◽

Substituent Constant

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

Journal of Materials Chemistry B ◽

10.1039/d0tb02928a ◽

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...

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