Heavy metal ion sensing strategies using fluorophores for environmental remediation.

The main aim of this review is to provide an extensive summary of the latest advances within the emerging research area focused on detecting heavy metal ion pollution, particularly sensing strategies. The review explores various heavy metal ion detection approaches, encompassing spectrometry, electrochemical methods, and optical techniques. Numerous initiatives have been undertaken in recent times in response to the increasing demand for fast, sensitive, and selective sensors. Notably, fluorescent sensors have acquired prominence owing to the numerous advantages such as outstanding specificity, reversibility, and sensitivity. Further, it also explores the discussion of various nanomaterials employed in sensing heavy metal ions. In this regard, the exclusive emphasis is placed on fluorescent nanomaterials based on organic dyes, quantum dots, and fluorescent aptasensors for metal ion removal from aqueous systems to identify the destiny of dangerous heavy metal ions in clean circumstances.

Antimonene nanosheets with enhanced electrochemical performance for energy storage applications.

Antimonene is an exfoliated 2D nanomaterial obtained from bulk antimony. It is a novel class of 2D material for energy storage applications. In the present work, antimonene was synthesized using a high-energy ball milling-sonochemical method. The structural, morphological, thermal, and electrochemical properties of antimonene were comparatively analyzed against bulk antimony. X-ray diffractometry (XRD) analysis confirms the crystal structure and 2D structure of antimonene, as a peak shift was observed. The Raman spectra show the peak shift for the Eg and A1g modes of vibration of antimony, which confirms the formation of antimonene. Scanning electron microscopy (SEM) and high-resolution transmission electron microscopy (HRTEM) images depict the exfoliation of antimonene from bulk antimony. Thermal analysis unveiled the thermal stability of antimonene up to 400 °C with only 3% weight loss. X-ray photoelectron spectroscopy (XPS) analysis reveals the formation of antimonene, which is free from contamination. The electrochemical properties of antimony and antimonene were investigated using cyclic voltammetry (CV) and chronopotentiometric (CP) analysis, using 2 M KOH as an electrolyte. Antimonene exhibited a relatively high specific capacitance of 597 F g-1 compared to ball-milled antimony (101 F g-1) at a scan rate of 10 mV s-1. Moreover, electrochemical impedance spectroscopy (EIS) analysis revealed that antimonene has a relatively low equivalence series resistance (RESR) and low charge transfer resistance (RCT) compared to bulk antimony, which favors high electrochemical performance. The cyclic stability of antimonene was studied for 3000 cycles, and the results show high cyclic stability. The electrochemical results demonstrated that antimonene is a promising material for energy storage applications.

Quantum chemical studies and spectroscopic investigations on 22-amino-3-methyl-5-nitropyridine by density functional theory.

Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets. The optimized geometry and the vibrational analysis for energetically most stable configuration, are carried out theoretically by using B3LYP/cc-pVTZ basis set. The computed vibrational frequencies were scaled by using scaling factors and compared with the experimental Fourier Transform Infra-Red (FTIR) solid phase spectrum in the region 4000-400 cm-1 and FT-Raman spectrum in the region 4000-100 cm-1. The complete vibrational assignments, analysis and correlation of fundamental modes of the compound have been carried out using the potential energy distribution (PED). The intramolecular charge transfer, hyperconjugative interaction of the compound is investigated from natural bonding orbital (NBO) analysis. The UV-Visible spectrum of 2A3M5NP was obtained with ethanol as a solvent. The electronic properties such as HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies are determined by B3LYP/cc-pVTZ basis set. The electronic absorption spectrum of the compound was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). The electron density distribution and chemical reactive sites of 2A3M5NP were analyzed from molecular electrostatic potential (MEP) analysis and frontier molecular orbital (FMO) analysis.

A novel silica nanotube reinforced ionic incorporated hydroxyapatite composite coating on polypyrrole coated 316L SS for implant application.

An attempt has been made to deposit a novel smart ion (Sr, Zn, Mg) substituted hydroxyapatite (I-HAp) and silica nanotube (SiNTs) composite coatings on polypyrrole (PPy) coated surgical grade 316L stainless steel (316L SS) to improve its biocompatibility and corrosion resistance. The I-HAp/SiNTS/PPy bilayer coating on 316L SS was prepared by electrophoretic deposition technique. Potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) studies were carried out. These results confirmed the significant improvement of the corrosion resistance of the 316L SS alloy by the I-HAp/SiNTs/PPy bilayer composite coating. The adhesion strength and hardness test confirmed the anticipated mechanical properties of the composite. A low contact angle value revealed the hydrophilic nature. Inductively coupled plasma-atomic emission spectroscopy (ICP-AES) was used for the leach out analysis of the samples. Added to this, the bioactivity of the composite was analyzed by observing the apatite formation in the SBF solution for 7, 14, 21 and 28days of incubation. An enhancement of in vitro osteoblast attachment and cell viability was observed, which could lead to the optimistic orthopedic and dental applications.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods.

The energy, geometrical parameters and vibrational wavenumbers of crotonaldehyde were calculated by using ab initio and B3LYP with 6-31G(d,p) and 6-311G(d,p) basis sets. The FT-IR and FT-Raman spectra for liquid state crotonaldehyde have been recorded in the region 3400-400 cm(-1) and 3400-100 cm(-1), respectively and compared with the theoretical spectrographs constructed from the scaled harmonic vibrational frequencies calculated at HF and DFT levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Detailed interpretations on vibrational modes have been made on the observed and theoretical spectra and PED for each mode was also reported more precisely. HOMO and LUMO energy levels are constructed and the corresponding theoretical frontier energy gaps are calculated to realise the charge transfer occurring in the molecule. The thermodynamic properties of the title compound have been calculated at different temperatures and the results reveals the standard heat capacities (C(0)(p)), standard entropies (S(0)) and standard enthalpy changes (ΔH(0)) increases with rise in temperature.

Preparation and characterization of Nd3+ doped sodium leadbismuthate glass.

Nd(3+) doped unconventional sodium leadbismuthate glass is prepared through the melt quenching method. The amorphous nature of the glass is confirmed through the X-ray diffraction study. The differential thermal study was performed to identify the glass transition and approximate glass thermal stability measurements. To identify the local structure of the glass, Fourier transform infrared spectral analysis was also carried out. By performing the Judd-Ofelt theory, the theoretical and experimental oscillator strengths were calculated.

FT-IR and FT-RAMAN investigations of nicotinaldehyde.

The Fourier transform Raman and infrared spectra of nicotinaldehyde were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal coordinate analysis was also carried out using a simple valence force field. A complete vibrational analysis is presented here for this molecule and the results are briefly discussed.

Vibrational spectra and normal co-ordinate analysis of 2-aminopyridine and 2-amino picoline.

The Fourier transform infrared (FT-IR) and Raman (FT-R) spectra of 2-aminopyridine and 2-amino picoline were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal co-ordinate analysis was also carried out for the proper assignment of the vibrational frequencies using simple valence force field. A complete vibrational analysis is presented here for the molecules and the results are briefly discussed.

Vibrational spectra and normal coordinate analysis of carbamoylazide.

The Fourier transform Raman and infrared spectra of carbamoylazide and its deuterated derivative were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals and combinations by assuming C(s) point group symmetry. A normal coordinate analysis was also carried out using Simple valence force field. A complete vibrational analysis is presented here for these molecule and results are briefly discussed.