Hydrate shell models of acetate ions according to nuclear magnetic relaxation data and quantum-chemical calculations

Vovk, Mikhail A.; Pavlova, Maria S.; Chizhik, Vladimir I.; Vorontsova, Avital

doi:10.1134/s0036024411090299

Cited by 6 publications

(4 citation statements)

References 3 publications

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“…Needless to say, these two sets of hydrates do not exhaust the possibilities. Stangret and his collaborators, 26 employing IR spectroscopy of HDO and DFT computations, characterized hydrated formate ions containing up to seven water molecules, whereas Chizhik and his coworkers, 27 using nuclear magnetic relaxation data, identified hydrated acetate ions with as many as sixteen water molecules. However, computations with the Reference Interaction Site Model (RISM) 28 indicate that the average number of H-bonds formed by the carboxylate group of the acetate ion in aqueous solution is 6 and those formed by the carboxyl group of acetic acid average only 2.5.…”

Section: Resultsmentioning

confidence: 99%

The role of electrostatic induction in secondary isotope effects on acidity: theory and computational confirmation

Halevi

2014

New J. Chem.

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Section: Resultsmentioning

confidence: 99%

The role of electrostatic induction in secondary isotope effects on acidity: theory and computational confirmation

Halevi

2014

New J. Chem.

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“…The goal of the work was to find out which lithium salt solution might be suitable for preparing and storing hyperpolarized 6 Li. Vovk et al 196 presented a study of deuteron relaxation for partially deuterated acetic acid (CH 3 COOD) in D 2 O solution. Measurements were carried as a function of the acid concentration at two temperatures and were used, in combination with quantum chemical calculations, to discuss the structure of the hydration shell.…”

Section: Electrolyte Solutionsmentioning

confidence: 99%

Nuclear spin relaxation in liquids and gases

Kowalewski¹

2013

Nuclear Magnetic Resonance

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This report reviews the progress in the field of NMR relaxation in fluids. The emphasis is on comparatively simple liquids and solutions of physico-chemical and chemical interest, in analogy with the previous periods, but selected biophysicsrelated topics and relaxation-related work on more complex systems (macromolecular solutions, liquid crystalline systems, glassy and porous materials) are also covered. The period under review is from June 2011 through May 2012. Some earlier works, overlooked in last year's chapter, are also included. The outline of this chapter is as follows: section 2 which follows the introduction covers the general, physical and experimental aspects of nuclear spin relaxation in liquids and is further divided in seven subsections. The first two are fairly general and the following three discuss more specific aspects of spin-1/2 systems. The last two subsections cover quadrupolar nuclei and paramagnetic systems, respectively. Section 3 deals with applications of NMR relaxation in liquids, starting with pure liquids and continuing with solutions of low-molecular weight compounds. It also includes a selection of works on solutions of biological macromolecules and other complex systems. The progress in the field of relaxation in gases is described in section 4.

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“… 63 This distinguishes the DN – anion from the anions of carboxylic acids, the hydration of which has been studied in detail. 64 − 66 On the other hand, the hydration shell of the DN – anion is expected to differ markedly from that in the amino acids, as the latter exist in a zwitterion form in aqueous solutions.…”

Section: Introductionmentioning

confidence: 99%

“…The intramolecular N–H···O bond and chlorine atoms present in the adjacent benzene ring (Figure and ref ) cause the carboxylate group (−CO 2 – ) observed in the diclofenac anion (DN – ) to exhibit steric hindrance effect, which is characteristic of anti-inflammatory agents . This distinguishes the DN – anion from the anions of carboxylic acids, the hydration of which has been studied in detail. − On the other hand, the hydration shell of the DN – anion is expected to differ markedly from that in the amino acids, as the latter exist in a zwitterion form in aqueous solutions.…”

Section: Introductionmentioning

confidence: 99%

Hydration of the Carboxylate Group in Anti-Inflammatory Drugs: ATR-IR and Computational Studies of Aqueous Solution of Sodium Diclofenac

Levina

Penkov

Rodionova³

et al. 2018

ACS Omega

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Diclofenac (active ingredient of Voltaren) has a significant, multifaceted role in medicine, pharmacy, and biochemistry. Its physical properties and impact on biomolecular structures still attract essential scientific interest. However, its interaction with water has not been described yet at the molecular level. In the present study, we shed light on the interaction between the steric hindrance (the intramolecular N–H···O bond, etc.) carboxylate group (−CO2–) with water. Aqueous solution of sodium declofenac is investigated using attenuated total reflection-infrared (ATR-IR) and computational approaches, i.e., classical molecular dynamics (MD) simulations and density functional theory (DFT). Our coupled classical MD simulations, DFT calculations, and ATR-IR spectroscopy results indicated that the −CO2– group of the diclofenac anion undergoes strong specific interactions with the water molecules. The combined experimental and theoretical techniques provide significant insights into the spectroscopic manifestation of these interactions and the structure of the hydration shell of the −CO2– group. Moreover, the developed methodology for the theoretical analysis of the ATR-IR spectrum could serve as a template for the future IR/Raman studies of the strong interaction between the steric hindrance −CO2– group of bioactive molecules with the water molecules in dilute aqueous solutions.

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Hydrate shell models of acetate ions according to nuclear magnetic relaxation data and quantum-chemical calculations

Cited by 6 publications

References 3 publications

The role of electrostatic induction in secondary isotope effects on acidity: theory and computational confirmation

The role of electrostatic induction in secondary isotope effects on acidity: theory and computational confirmation

Nuclear spin relaxation in liquids and gases

Hydration of the Carboxylate Group in Anti-Inflammatory Drugs: ATR-IR and Computational Studies of Aqueous Solution of Sodium Diclofenac

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