Selective detection of F- ion and SO2 molecule: An experimental and DFT study

被引：24

作者：

Ullah, Zakir ^{[1
,2
]}

Kraimi, Aicha ^{[3
]}

Kim, Hyun Jee ^{[1
,2
]}

Jang, Sooin ^{[1
,2
]}

Mary, Y. Sheena

Kwon, Hyung Wook ^{[1
,2
]}

机构：

[1] Incheon Natl Univ, Coll Life Sci & Bioengn, Incheon 22012, South Korea

[2] INU, Div Life Sci, Convergence Res Ctr Insect Vectors, Incheon, South Korea

[3] Tahri Mohamed Univ Bechar, Bechar 08000, Algeria

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2022年 / 359卷

基金：

新加坡国家研究基金会;

关键词：

SO2; detection; F-; ions; Schiff base; UV-Vis spectroscopy; Non covalent interaction; DFT; Reaction mechanism; ACENOCOUMAROL; PHOSPHINE; CATALYSTS; AMMONIA; GAS;

D O I：

10.1016/j.molliq.2022.119329

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel Schiff base was synthesized from acenocoumarol and aniline in gram scale in similar to 95% yield. Highly selective detection of SO2 molecule and F ion was confirmed by experiments, DFT, and TD-DFT calculations. A detection limit of 0.01 ppm, within the permissible limit of F concentration in drinking water was achieved as mandated by WHO. The mechanism studies show that the first H-transfer is the rate determine step for the overall reaction process. The reversibility study shows the potential applicability and reusability of our sensor. An excellent binding activity was observed with SARS-CoV-2 and the binding energy was found to be -1.9 kcal/mol. (C) 2022 Elsevier B.V. All rights reserved.

引用

页数：9

共 50 条

[21] A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene
Xu, Pan
Gui, Yingang
Chen, Xianping
DIAMOND AND RELATED MATERIALS, 2022, 126
[22] Partition functions of molecule SO2
Wu, Donglan
Xie, Andong
Wan, Huijun
Jisuan Wuli/Chinese Journal of Computational Physics, 2011, 28 (05): : 755 - 760
[23] Resonance ionization of SO2 molecule
Marinkovic, A
Marinkovic, B
Filipovic, DN
18TH SPIG - 18TH SUMMER SCHOOL AND INTERNATIONAL SYMPOSIUM ON THE PHYSICS OF IONIZED GASES: CONTRIBUTED PAPERS & ABSTRACTS OF INVITED LECTURES AND PROGRESS REPORTS, 1996, : 103 - 106
[24] The adsorption and oxidation of SO2 on MgO surface: experimental and DFT calculation studies
Wang, Honghong
Zhong, Cheng
Ma, Qingxin
Ma, Jinzhu
He, Hong
ENVIRONMENTAL SCIENCE-NANO, 2020, 7 (04) : 1092 - 1101
[25] Mechanism of CeO2 modified CO2 adsorbent with SO2 resistance: Experimental and DFT study
Guo, Baihe
Zheng, Xianrong
Qiao, Xiaolei
Niu, Juntian
Li, Yanhong
Wang, Jianbin
Jin, Yan
MOLECULAR CATALYSIS, 2024, 569
[26] BN Nanoflake for Hazardous SO2 Gas Capturing: DFT Study
Mirzaei, Mahmoud
Karimi, Elnaz
Yousefi, Mohammad
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY, 2022, 12 (01): : 359 - 365
[27] PHYS 280-DFT study on the reaction of V with SO2
McClean, Roy E.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
[28] INFRARED ABSORPTION OF SO2 CLATHRATE-HYDRATE MOTION OF SO2 MOLECULE
HARVEY, KB
MCCOURT, FR
SHURVELL, HF
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1964, 42 (04): : 960 - &
[29] Experimental study of concentrated brine in SO2 removal
Li, Xi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
[30] Mechanism of Ce promoting SO2 resistance of MnOx/γ-Al2O3: An experimental and DFT study
Xiaopeng Zhang
Zhuofeng Li
Jijun Zhao
Yuezong Cui
Bojian Tan
Jinxin Wang
Chengxiang Zhang
Gaohong He
Korean Journal of Chemical Engineering, 2017, 34 : 2065 - 2071

← 1 2 3 4 5 →