Insight on Interactions in Binary Mixtures of [EMIM][N(CN)2] with iso- and tert-Butanol: Measurements, Correlations, and DFT Calculations

二进制数 热力学 丁醇 物理化学 材料科学 化学 计算化学 物理 数学 有机化学 乙醇 算术
作者
Naushad Anwar,Mohammad Jane Alam,Shabbir Ahmad,Mohd Afzal
出处
期刊:Journal of Chemical & Engineering Data [American Chemical Society]
卷期号:69 (6): 2057-2072
标识
DOI:10.1021/acs.jced.3c00715
摘要

The densities (ρ), speeds of sound (u), and viscosities (η) of pure ionic liquid (IL, [EMIM][N(CN)2]), solvents, iso-butanol (i-BuOH), and tert-butanol (t-BuOH) and of its binary mixtures were experimentally measured using a high-precision vibrating tube densitometer (ρ and u) and an automated falling ball microviscometer (η) as functions of the mole fraction of IL (x1) at T = 298.15–323.15 K and p = 0.1 MPa. Experimentally measured values of ρ, u, and η were used to evaluate excess/deviation parameters, and these parameters are correlated utilizing the Redlich–Kister polynomial equation. Correlations were also performed for the excess molar volumes (VmE) of each binary mixture using the Prigogine–Flory–Patterson equation. Forces of attraction that exist between the ions of IL and IL-solvent mixtures are well discussed. Density functional theory (DFT) was also applied to establish the possible molecular interactions between the ions of IL ([EMIM]+and [N(CN)2]−) and the IL-solvent mixtures, revealing interactions at the D3-B3LYP/6–311++G(d,p) level of theory. Moreover, various molecular properties, including structures, frontier molecular orbitals, electrostatic potentials, atomic charges, dipole moments, interaction energies, and reactivity descriptors, were obtained at the same level of theory.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
2秒前
脑洞疼应助樱桃小王子采纳,获得10
3秒前
领导范儿应助樱桃小王子采纳,获得10
3秒前
科研通AI2S应助樱桃小王子采纳,获得10
3秒前
Rondab应助樱桃小王子采纳,获得10
3秒前
深情安青应助樱桃小王子采纳,获得10
3秒前
杨羽发布了新的文献求助10
3秒前
3秒前
4秒前
王先生完成签到,获得积分10
4秒前
5秒前
小姜完成签到,获得积分10
6秒前
马登完成签到,获得积分10
7秒前
Akim应助王浩宇采纳,获得10
9秒前
顺心若魔发布了新的文献求助10
9秒前
10秒前
10秒前
11秒前
13秒前
踏实季节发布了新的文献求助10
14秒前
yar应助威武鸽子采纳,获得10
14秒前
时运完成签到,获得积分10
14秒前
zihanwang应助甜甜的盼海采纳,获得30
14秒前
皮蛋努力科研完成签到 ,获得积分10
15秒前
Jasper应助开心人达采纳,获得10
16秒前
万能图书馆应助津津采纳,获得10
18秒前
汉堡包应助怡春院李老鸨采纳,获得10
18秒前
18秒前
可爱灵安发布了新的文献求助10
19秒前
汉堡包应助zozo采纳,获得30
19秒前
JamesPei应助艾科研采纳,获得10
20秒前
20秒前
小恐龙完成签到,获得积分10
20秒前
21秒前
砍了你的山楂树完成签到,获得积分10
22秒前
23秒前
YF是杨芳发布了新的文献求助10
25秒前
可爱灵安完成签到,获得积分10
25秒前
zzz关注了科研通微信公众号
25秒前
tramp应助科研通管家采纳,获得20
26秒前
高分求助中
The Mother of All Tableaux: Order, Equivalence, and Geometry in the Large-scale Structure of Optimality Theory 3000
A new approach to the extrapolation of accelerated life test data 1000
Problems of point-blast theory 400
北师大毕业论文 基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 390
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
Novel Preparation of Chitin Nanocrystals by H2SO4 and H3PO4 Hydrolysis Followed by High-Pressure Water Jet Treatments 300
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3998724
求助须知:如何正确求助?哪些是违规求助? 3538169
关于积分的说明 11273611
捐赠科研通 3277151
什么是DOI,文献DOI怎么找? 1807423
邀请新用户注册赠送积分活动 883867
科研通“疑难数据库(出版商)”最低求助积分说明 810070