Related Experiment Video
Updated: Aug 7, 2026
09:46
Qualitative Identification of Carboxylic Acids, Boronic Acids, and Amines Using Cruciform Fluorophores
Published on: August 19, 2013
Selective detection of cyanogen halides by BN nanocluster: a DFT study
E Vessally1, F Behmagham2, B Massuomi2
1Department of Chemistry, Payame Noor University, Tehran, Iran. vessally@yahoo.com.
Journal of Molecular Modeling
|March 31, 2017
Summary
The B12N12 nanocluster effectively detects cyanogen halides by adsorbing them, generating a detectable electrical signal. Sensor sensitivity increases with halogen atomic number, offering selective detection.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Cyanogen halides are toxic compounds requiring sensitive detection methods.
- Boron nitride nanoclusters offer unique electronic properties for sensing applications.
Purpose of the Study:
- To investigate the adsorption behavior of cyanogen halides on a B12N12 nanocluster.
- To explore the potential of B12N12 nanoclusters as sensors for cyanogen halides.
Main Methods:
- Density functional theory (DFT) calculations were employed to simulate interactions.
- Electronic properties and adsorption enthalpies were analyzed.
Main Results:
- B12N12 nanoclusters exhibit strong adsorption of cyanogen halides via the nitrogen atom, with significant charge transfer.
- Adsorption leads to decreased HOMO-LUMO gap and increased electrical conductivity, generating a detectable signal.
- Sensor response and selectivity increase with the atomic number of the halogen (F, Cl, Br).
Conclusions:
- The B12N12 nanocluster demonstrates potential as a selective and sensitive sensor for cyanogen halides.
- The nanocluster exhibits a short recovery time, enhancing its utility as a reusable sensor.
Related Concept Videos
01:192D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
01:15¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
01:19NMR Spectroscopy Of Amines
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is broad and...
01:19Gas Chromatography: Types of Detectors-II
In gas chromatography, different detectors are employed to meet specific analytical needs. These detectors are often categorized based on their detection mechanisms and the types of compounds they are best suited to analyze. Thermal Conductivity Detectors (TCD), Flame Ionization Detectors (FID), and Electron Capture Detectors (ECD) represent common categories, each with unique operating principles and applications. However, beyond these, several other detectors are designed for more specialized...
01:182D NMR: Overview of Heteronuclear Correlation Techniques
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other axis.