Alkali Metal Decorated Planar Tetracoordinate Hydrogen.

Despite the long list of planar tetracoordinate atoms, hydrogen is elusive. This is especially due to the inherent ability of hydrogen to form multicenter bonds with other centers. Herein, we introduce the first planar tetracoordinate hydrogen atom (ptH) in the global minimum geometry of a C2v symmetric Li4H4- cluster. Bonding analysis indicates that the central hydrogen atom is stabilized by multicenter bonding with four surrounding Li atoms. Natural charge analysis reveals that the central hydrogen is acting like a hydride, which is strongly attracted by the positively charged surrounding lithium centers. The ptH structure is stabilized by strong electrostatic attraction as well as extensive multicenter bonding. Aromaticity has no role to play here. The cluster is dynamically stable and is expected to be detected in the gas phase. Introduction of a heavier alkali metal such as sodium makes the planar C2v cluster a local minimum with slightly higher energy than the linear global minimum geometry.

Correction: Highly sensitive and selective colorimetric detection of dual metal ions (Hg2+ and Sn2+) in water: an eco-friendly approach.

[This corrects the article DOI: 10.1039/D0RA09926K.].

Correction: A novel method for the rapid sensing of H2O2 using a colorimetric AuNP probe and its DFT study.

Correction for 'A novel method for the rapid sensing of H2O2 using a colorimetric AuNP probe and its DFT study' by Nirangkush Borah et al., Anal. Methods, 2021, 13, 2055-2065, DOI: 10.1039/D1AY00355K.

A novel method for the rapid sensing of H2O2 using a colorimetric AuNP probe and its DFT study.

Hydrogen peroxide (H2O2) has tremendous applications in industry, medicine and in our day-to-day lives. It is toxic to human health upon exposure at a high concentration. Therefore, a green and cost-effective sensing technique is greatly needed for the sensitive naked eye detection of peroxide. This study is mainly focused on the synthesis of Au nanoparticles (AuNPs) using an aqueous extract of Elsholtzia blanda, a flower that is widely available in the North Eastern part of India, the characterization of which was carried out using different analytical techniques. The bioactive molecule (epigallocatechin gallate) present in the aqueous extract was identified, isolated and confirmed through high-performance liquid chromatography-photodiode array, high-resolution mass spectrometry and nuclear magnetic resonance spectroscopy analysis which could be responsible for the reduction of Au3+ ions. By approaching this greener route, the synthesized nanomaterial was further used as a colorimetric probe for the detection of H2O2 and the degradation of AuNPs was observed. The limit of detection was found to be 0.7435 µM in the present work. The degradation of the AuNPs was found to be linearly dependent on peroxide concentration. Along with these results, kinetic studies were carried out by considering different effects to monitor the sensing speed of the AuNPs. The plausible mechanism of the work was supported by density functional theory study.

Dual colorimetric sensing of ascorbic acid and thyroxine using Ag-EGCG-CTAB via a DFT approach.

In this work, a colorimetric approach for the detection of ascorbic acid (AA) and thyroxine (TH) was developed by synthesizing cost-effective silver nanoparticles (AgNPs) decorated with epigallocatechin gallate (EGCG) and CTAB. EGCG is the major bioactive chemical constituent that played a significant role in this study. The environment around the nanoparticle (NP) was controlled by adding CTAB surfactants. The synthesized NPs were characterized by different advanced techniques including XRD, XPS, SEM, and TEM. UV-visible spectra were thoroughly analyzed for sensing of AA and TH and the colour change of the solution can be visually monitored. The change in the localized surface plasmon resonance (LSPR) properties was used as an asset for the detection of AA and TH. A good linear relationship was obtained in both the sensing schemes with a limit of detection (LoD) of 0.67 µM and 0.33 µM for AA and TH respectively. Furthermore, the nanoparticles (NP) were implemented for real-sample analysis (pharmaceutical tablets). A cost-effective filter paper strip-based method coupled with smartphone scanning sensing was developed for the detection of AA. The interaction of AA and TH with the probe was depicted by a density functional theory (DFT) analysis. The synthesized NPs show tremendous selectivity towards AA and TH and excellent potential for practical applications.

Highly sensitive and selective colorimetric detection of dual metal ions (Hg2+ and Sn2+) in water: an eco-friendly approach.

Application of an alliin-based precursor for the synthesis of silver nanoparticles (Ag NPs) which is an emerging, reliable and rapid sensor of heavy metal ion contaminants in water is reported here. The Ag NPs were characterized by using UV-visible spectroscopy, X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy and Raman spectroscopy analysis techniques. The Ag NPs simultaneously and selectively detect Hg2+ and Sn2+ ions from aqueous solution. The sensitivity and selectivity of the prepared Ag NPs towards other representative transition-metal ions, alkali metal ions and alkaline earth metal ions were also studied. For more precise evidence, a density functional theory study was carried out to understand the possible mechanism and interaction in the detection of Hg2+ and Sn2+ by Ag NPs. The limits of detection for Hg2+ and Sn2+ ions were found as 15.7 nM and 11.25 nM, respectively. This assay indicates the possible use of garlic extract-synthesized Ag NPs for sensing Hg2+ and Sn2+ in aqueous solution very significantly. So, the simple, green, eco-friendly and easy method to detect the dual metal ions may further lead to a potential sensor of heavy metal ion contaminants in water of industrial importance.