Exploration of Solvation Consequences of Nicotinic Acid (Vitamin B3) Prevailing in Two Significant Aqueous Ionic Liquid Solutions by Physicochemical and Computational Studies
{"title":"Exploration of Solvation Consequences of Nicotinic Acid (Vitamin B3) Prevailing in Two Significant Aqueous Ionic Liquid Solutions by Physicochemical and Computational Studies","authors":"Sanjoy Barman, Baishali Saha, Sukdev Majumder, Subhadeep Saha, Vikas Kumar Dakua, Subhankar Choudhury and Mahendra Nath Roy*, ","doi":"10.1021/acs.jced.4c00082","DOIUrl":null,"url":null,"abstract":"<p >To investigate the solution behavior of nicotinic acid (vitamin B<sub>3</sub>) in two significant aqueous ionic liquid solutions, viz., BTEAC (benzyltriethylammonium chloride) and BTBAC (benzyltributylammonium chloride), we have studied some physicochemical parameters such as density, viscosity, surface tension, refractive index, and conductivity measurements at concentrations of 0.001, 0.003, and 0.005 mol·kg<sup>–1</sup>, as well as at temperatures of 298.15, 303.15, 308.15, and 313.15 K under an atmospheric pressure of 1.013 bar. The limiting apparent molar volumes (φ<sub>V</sub><sup>0</sup>) derived from the Masson equation, the viscosity parameters, <i>A-</i> and <i>B</i>-coefficients, and molar refraction (<i>R</i><sub>M</sub>) from the Lorentz–Lorenz equation are used to criticize the solute–solute and solute–solvent interactions that prevail between vitamin B<sub>3</sub> with aqueous IL solutions. Transfer volumes (<i>V</i>φ<sub>tr</sub><sup>0</sup>) and interaction parameters (<i>V</i><sub>AB,</sub> <i>V</i><sub>ABB</sub>) are also helpful for the determination of interactions associated with the ternary systems. Conductivity data is also used to explain the nature of interaction in the (vitamin B<sub>3</sub> + aq. ILs) mixtures. Several thermodynamic parameters, such as Δμ<sub>1</sub><sup>0#</sup>, Δμ<sub>2</sub><sup>0#</sup>, <i>T</i>Δ<i>S</i><sub>2</sub><sup>0#</sup>, and Δ<i>H</i><sub>2</sub><sup>0#</sup>, show that there are substantial molecular interactions existing in the studied system. From <sup>1</sup>H NMR, ultraviolet–visible (UV–vis) spectroscopy information data also supported our experimental as well as theoretical findings. Optimization energy calculation by computational analysis using the density functional approach leads to the stability of the molecular assembly of the ternary (vitamin B<sub>3</sub> + IL + H<sub>2</sub>O) system at the molecular level to validate the experimental results.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.4c00082","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
To investigate the solution behavior of nicotinic acid (vitamin B3) in two significant aqueous ionic liquid solutions, viz., BTEAC (benzyltriethylammonium chloride) and BTBAC (benzyltributylammonium chloride), we have studied some physicochemical parameters such as density, viscosity, surface tension, refractive index, and conductivity measurements at concentrations of 0.001, 0.003, and 0.005 mol·kg–1, as well as at temperatures of 298.15, 303.15, 308.15, and 313.15 K under an atmospheric pressure of 1.013 bar. The limiting apparent molar volumes (φV0) derived from the Masson equation, the viscosity parameters, A- and B-coefficients, and molar refraction (RM) from the Lorentz–Lorenz equation are used to criticize the solute–solute and solute–solvent interactions that prevail between vitamin B3 with aqueous IL solutions. Transfer volumes (Vφtr0) and interaction parameters (VAB,VABB) are also helpful for the determination of interactions associated with the ternary systems. Conductivity data is also used to explain the nature of interaction in the (vitamin B3 + aq. ILs) mixtures. Several thermodynamic parameters, such as Δμ10#, Δμ20#, TΔS20#, and ΔH20#, show that there are substantial molecular interactions existing in the studied system. From 1H NMR, ultraviolet–visible (UV–vis) spectroscopy information data also supported our experimental as well as theoretical findings. Optimization energy calculation by computational analysis using the density functional approach leads to the stability of the molecular assembly of the ternary (vitamin B3 + IL + H2O) system at the molecular level to validate the experimental results.
期刊介绍:
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.