Theoretical investigation on absorption spectral profile of tetrazole liquid crystals: Hexyl, nonyl end groups and solvent effects

Das, Punyatoya; Praveen, P. Lakshmi

doi:10.1088/1757-899x/798/1/012041

Cited by 13 publications

(4 citation statements)

References 14 publications

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“…3 a) exposes three absorption bands at 226, 296, and 440 nm, which were agreed to intra ligand charge transfer (n–π* and π–π*). While, the C1 exposes four absorption bands at 236, 268, 274, and 510 nm, which were agreed to the ligand–metal charge transfers transitions (LMCT) and owing to the intra-ligand charge transfers (n–π* and π–π*) 48 – 52 .…”

Section: Resultsmentioning

confidence: 53%

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Akl

El-Mahdy

El-Gharkawy

2022

Sci Rep

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A novel nano-palladium (II) Schiff base complex (C1) is synthesized by the reaction between palladium chloride and the Schiff base N, N’-1, 2-phenylene) bis (3 -aminobenzamide (A1). The prepared compounds were characterized by elemental analysis, Ultraviolet–Visible spectroscopy (UV–Vis), Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM) and Thermogravimetric Analysis (TGA). A combined solvent sublation-ICP OES methodology has been studied for the preconcentration, separation and determination of trace palladium (II) in media of diverse origin using the Schiff base ligand (A1). The different experimental variables that affect the sublation efficiency (S, %) were thoroughly investigated viz.: pH of sample solution; amounts of A1, Pd (II) and TBAB; type and amounts of surfactants, types of organic solvent, temperature and stirring time. The method involves the determination of trace palladium (II) after selective separation by solvent sublation, thus eliminating the effect of foreign ions and increasing the sensitivity. Also, palladium is determined directly in the organic phase, which decreases the determination time and its loss during determination. At optimum conditions, the linear range of Pd (II) was 10.0–100.0 ngmL−1. The coefficient of determination, the limit of detection (LOD) and limit of quantification (LOQ) were 0.9943, 21.29 ngL−1 and 64.5 ngL−1, respectively. This sublation method was applied to real samples and recoveries of more than 95% were obtained in the spiked samples with a preconcentration factor of 100. The mechanism of solvent sublatation of the TBA.[PdII-(A1)2] ion pairs is discussed. The computational studying was estimated to approve the geometry of the isolated solid compounds.

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Section: Resultsmentioning

confidence: 53%

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Akl

El-Mahdy

El-Gharkawy

2022

Sci Rep

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“…The general and simple view typically entails the analysis of absorption bands. Widespread handling using various computational approaches offers an extensive depiction of the electronic states of the molecular complex and the transitions between them [ 37 – 39 ]. One main centre of attention of this perception is the distinctive absorption spectral aspect that occurs with respect to the inclusion of end chains.…”

Section: Methodsmentioning

confidence: 99%

UV light sensing and switching applications of dimeric smectic liquid crystals: comparative calculations

Das

Jose²,

Ghosh

et al. 2022

Eur. Phys. J. E

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Two dimeric smectic molecules, namely α - ω -bis (4- n -pentylanilinebenzylidene-4′-oxy) butane (PABO4) and α - ω -bis (4- n -pentylanilinebenzylidene-4′-oxy) pentane (PABO5), have been considered for sensing UV light. The compounds’ optimization process has been performed through B3LYP hybrid functional together with basis set 6-31+G (d) using the input parameters from the crystallographer. The absorption of UV analysis of these compounds has been estimated, and the configuration interaction single-level method has been used to analyse the electronic transition features coupled with the calculation of excited states using semi-empirical Hamiltonian ZINDO. The CNDO/S, INDO/S together with CI approaches, has been utilized for comparative evaluation. The spectral-associated parameters have been summarized. The molecules discussed in this manuscript present several features, viz. the absorption range of the molecules that is sensitive to different wavelengths, the usage in flexible devices, offering the prospect for UV sensors. Further, the switching applications have been explored based on the oscillator strength data in various regions of wavelengths. Graphical abstract

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“…For the FTIR and UV absorbance examinations, there are numerous pieces of literature available. [11][12][13][14][15][16][17] The constant need for novel anti-cancer medications has fueled metal-based chemotherapeutic research. [18] This method of drug development could result in less hazardous pharmaceuticals.…”

Section: Introductionmentioning

confidence: 99%

“…For the FTIR and UV absorbance examinations, there are numerous pieces of literature available. [ 11–17 ]…”

Section: Introductionmentioning

confidence: 99%

A Systematic Study and Biomedical Investigation on O‐Terphenyl Incorporated Copper(II) Chloride Crystal via Slow Evaporation Technique

Ponsankarar,

Srinivasan,

Vallinayagam

et al. 2024

Macromolecular Symposia

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Current research trends emphasize the need to characterize and analyze the biomedical applications and antibacterial/fungal activity and anticancer studies of O‐terphenyl incorporated copper (II) chloride (OTCC) single crystals by the method of slow evaporation. For this research, a brand‐new inorganic competitive coordination approach is used for crystal formation. As a result, single crystal X‐ray diffraction examination validated the growth of phase in the OTCC crystal. A powder X‐ray diffraction (PXRD) study confirmed the crystalline purity. Fourier transform infrared spectroscopy (FT‐IR) analysis is used to identify the functional groups of organic substances contained in the sample. This sample's optical transparency is assessed using a UV‐Vis‐NIR between 200 and 800 nm in wavelength. In these recent trends, emphasized chemically supported investigation into OTCC crystals and their antibacterial activity and anticancer activity against pathogens are revealed. The outcome of this work will be the effect of metal doping with organic‐based materials, which could be an important reliable weapon in the field of cancer treatment. Many researchers during recent years has done tremendous work exploring and developing drug designs, whereas attention has been drawn to metal‐based organic crystals, metal‐based crystals have the most effect on drug resistance and treat cancer cells. The biological efficacy of this crystal is tested, and it is discovered to have pharmacological qualities such as antibacterial and anticancer capabilities.

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Theoretical investigation on absorption spectral profile of tetrazole liquid crystals: Hexyl, nonyl end groups and solvent effects

Cited by 13 publications

References 14 publications

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

Design, structural, spectral, DFT and analytical studies of novel nano-palladium schiff base complex

UV light sensing and switching applications of dimeric smectic liquid crystals: comparative calculations

A Systematic Study and Biomedical Investigation on O‐Terphenyl Incorporated Copper(II) Chloride Crystal via Slow Evaporation Technique

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