3,302 results match your criteria absorption maxima


Relativistic Multiconfigurational Calculation of Uranyl 3d4f Resonant Inelastic X-ray Scattering.

Inorg Chem 2021 Nov 24. Epub 2021 Nov 24.

Karlsruher Institut für Technologie (KIT), Institut für Nukleare Entsorgung (INE), Campus Nord, Postfach 3640, 76021 Karlsruhe, Germany.

We applied relativistic multiconfigurational all-electron calculations including the spin-orbit interaction to calculate the 3d4f resonant inelastic X-ray scattering (RIXS) map (3d → 5f U M absorption edge and 4f → 3d U M emission) of uranyl (UO). The calculated data are in excellent agreement with experimental results and allow a detailed understanding of the observed features and an unambiguous assignment of all involved intermediate and final states. The energies corresponding to the maxima of the resonant emission and the non-resonant (normal) emission were determined with high accuracy, and the corresponding X-ray absorption near edge structure spectra extracted at these two positions were simulated and agree well with the measured data. Read More

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November 2021

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra.

Anal Chem 2021 Nov 23. Epub 2021 Nov 23.

Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States.

Ultraviolet-visible (UV-Vis) absorption spectra are routinely collected as part of high-performance liquid chromatography (HPLC) analysis systems and can be used to identify chemical reaction products by comparison to the reference spectra. Here, we present UV-adVISor as a new computational tool for predicting the UV-Vis spectra from a molecule's structure alone. UV-Vis prediction was approached as a sequence-to-sequence problem. Read More

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November 2021

Infrared Spectroscopy in Differential Diagnosis of Pulmonary Embolism.

Sovrem Tekhnologii Med 2021 28;12(3):64-69. Epub 2020 Jun 28.

Professor, Head of the Department of General Chemestry Privolzhsky Research Medical University, 10/1 Minin and Pozharsky Square, Nizhny Novgorod, 603005, Russia.

was to assess the effectiveness of infrared spectroscopy for verification of pulmonary embolism (PE) and a number of similar diseases.

Materials And Methods: Infrared spectroscopy was used to investigate blood serum of 19 healthy volunteers and 30 patients with intraoperatively confirmed PE as well as with chronic obstructive pulmonary disease (COPD) (n=10), pneumonia (n=10), tuberculosis (n=10), lung abscess (n=10) and lung cancer (n=10), acute disorder of cerebral circulation (ADCC) (n=10), ischemic heart disease (IHD) (n=10). Peak height ratios of absorption band were taken as diagnostic parameters (cm/сm): P - 1160/1165; P - 1165/1070; P - 1165/1150; P - 1165/1050; P - 1100/1050; P - 1025/1165. Read More

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Effect of Freezing out Vibrational Modes on Gas-Phase Fluorescence Spectra of Small Ionic Dyes.

J Phys Chem Lett 2021 Nov 15;12(46):11346-11352. Epub 2021 Nov 15.

Department of Physics and Astronomy, Aarhus University, 8000 Aarhus, Denmark.

While action spectroscopy of cold molecular ions is a well-established technique to provide vibrationally resolved absorption features, fluorescence experiments are still challenging. Here we report the fluorescence spectra of pyronin-Y and resorufin ions at 100 K using a newly constructed setup. Spectra narrow upon cooling, and the emission maxima blueshift. Read More

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November 2021

Interaction Study between ESIPT Fluorescent Lipophile-Based Benzazoles and BSA.

Molecules 2021 Nov 6;26(21). Epub 2021 Nov 6.

Grupo de Pesquisa em Fotoquímica Orgânica Aplicada, Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves 9500, Bairro Agronomia, Porto Alegre 91501-970, CEP, Brazil.

In this study, the interactions of ESIPT fluorescent lipophile-based benzazoles with bovine serum albumin (BSA) were studied and their binding affinity was evaluated. In phosphate-buffered saline (PBS) solution these compounds produce absorption maxima in the UV region and a main fluorescence emission with a large Stokes shift in the blue-green regions due to a proton transfer process in the excited state. The interactions of the benzazoles with BSA were studied using UV-Vis absorption and steady-state fluorescence spectroscopy. Read More

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November 2021

Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active Search.

J Chem Inf Model 2021 11 9;61(11):5524-5534. Epub 2021 Nov 9.

Department of Chemistry and Chemical Biology, Northeastern University, Boston, Massachusetts 02115, United States.

Photoswitches are molecules that undergo a reversible, structural isomerization after exposure to certain wavelengths of light. The dynamic control offered by molecular photoswitches is favorable for materials chemistry, photopharmacology, and catalysis applications. Ideal photoswitches absorb visible light and have long-lived metastable isomers. Read More

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November 2021

Coumarin-pyridine push-pull fluorophores: Synthesis and photophysical studies.

Spectrochim Acta A Mol Biomol Spectrosc 2021 Oct 19;267(Pt 2):120499. Epub 2021 Oct 19.

Department of Organic and Biomolecular Chemistry, Ural Federal University, Mira 19, Ekaterinburg 620002, Russian Federation; Institute of Organic Synthesis, Ural Branch of the Russian Academy of Sciences, Kovalevskoy 22, Ekaterinburg 620219, Russian Federation.

A series of coumarin-pyridine-based push-pull fluorophores were prepared starting from 1,2,4-triazines by using direct C-H functionalization (S-reaction)-Diels-Alder-retro Diels-Alder domino reaction sequence. This efficient synthetic strategy allowed to obtain a series of 19 coumarin-pyridine fluorophores. Their photophysical properties were studied. Read More

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October 2021

Synthesis, Reactivity, and Properties of a Class of π-Extended BODIPY Derivatives.

J Org Chem 2021 Nov 8. Epub 2021 Nov 8.

The Key Laboratory of Functional Molecular Solids, Ministry of Education; School of Chemistry and Materials Science, Anhui Normal University, Wuhu 241002, China.

A new family of π-extended BODIPY derivatives were obtained through the condensation of aldehyde and pyrrole in aqueous solution in the presence of HCl. The new rigid π-framework extends beyond the dipyrromethene unit, which is significantly different from classical BODIPYs in the electronic configuration. Both π-extended BODIPYs displayed intense absorption and moderate emission with maxima around 565 and 620 nm, respectively, and showed interesting reactivity toward various nucleophiles. Read More

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November 2021

Tuning of a A-A-D-A-A-Type Small Molecule with Benzodithiophene as a Central Core with Efficient Photovoltaic Properties for Organic Solar Cells.

ACS Omega 2021 Nov 20;6(43):28923-28935. Epub 2021 Oct 20.

Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.

With the aim of upgrading the power conversion efficiency of organic solar cells (OSCs), four novel non-fullerene, A-A-D-A-A-type small molecules were designed that are derivatives of a recently synthesized molecule reported for its efficient properties in all-small-molecule OSCs (ASM-OSCs). Optoelectronic properties of the designed molecules were theoretically computed with a selected CAM-B3LYP functional accompanied by the 6-31G(d,p) basis set of density functional theory (DFT), and excited-state calculations were performed through the time-dependent self-consistent field. The parameters of all analyzed molecules describing the charge distribution (frontier molecular orbitals, density of states, molecular electrostatic potential), absorption properties (UV-vis absorption spectra), exciton dynamics (transition density matrix), electron-hole mobilities (reorganization energies), and exciton binding energies were computed and compared. Read More

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November 2021

Electronic Relaxation Dynamics in 2-Quinolinones with Extended Conjugation.

J Phys Chem A 2021 Nov 4;125(45):9757-9769. Epub 2021 Nov 4.

Department of Chemistry and Biochemistry, DePaul University, 1110 West Belden Avenue, Chicago Illinois 60614, United States.

The 2-quinolinone family of molecules, also known as carbostyrils, have been proposed as light absorbing donor molecules in energy transfer based sensing schemes and as possible photocatalysts. Both of these applications make use of electronic excited states, but the photophysics of 2-quinolinones have not yet been examined closely. This study applies static and dynamic spectroscopy, with supporting density functional theory calculations, to reveal the electronic relaxation dynamics of a family of five 2-quinolinones with extended conjugated rings. Read More

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November 2021

Cu(II)-Promoted Cascade Synthesis of Fused Imidazo-Pyridine-Carbonitriles.

J Org Chem 2021 Nov 1. Epub 2021 Nov 1.

Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India.

A Cu(II)-promoted synthesis of an aza-fused N-heterocycle having a benz-imidazopyridine scaffold is developed via an addition-cyclization reaction followed by an Ullmann-type C-N coupling between -iodoanilines and -ketodinitriles. This protocol features a broad substrate scope, giving products in 32-84% yields. The compounds show excellent photoluminescence properties having two absorption maxima in the region between 270-280 and 338-350 nm and emission maxima in the range of 502-533 nm. Read More

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November 2021

Coordination-driven reversible supramolecular assembly formation at biological pH: Trace-level detection of Hg and I ions in real life samples.

Authors:
Nilanjan Dey

Spectrochim Acta A Mol Biomol Spectrosc 2021 Sep 29;267(Pt 2):120447. Epub 2021 Sep 29.

Department of Chemistry, BITS-Pilani Hyderabad Campus, Shameerpet, Hyderabad 500078, Telangana, India. Electronic address:

Pyridine coupled bisbenzimidazole probe has been developed for colorimetric sensing of heavy metal pollutants in the aqueous medium. Mechanistic investigation indicates that Hg ions (detection limit: 7.5 ppb) bind to the pyridyl nitrogen ends and form linear supramolecular assembly. Read More

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September 2021

Does Chemotherapy-Induced Gastrointestinal Mucositis Affect the Bioavailability and Efficacy of Anti-Infective Drugs?

Biomedicines 2021 Oct 4;9(10). Epub 2021 Oct 4.

Department of Pediatrics, The University of Groningen, University Medical Center Groningen, NL-9713-GZ-1 Groningen, The Netherlands.

Antimicrobial prophylaxis is increasingly being used in patients with hematological malignancies receiving high-dose chemotherapy and hematopoietic stem cell transplantation (HSCT). However, few studies have focused on the potential impact of gastrointestinal mucositis (GI-M), a frequently observed side effect of chemotherapy in patients with cancer that affects the gastrointestinal microenvironment, on drug absorption. In this review, we discuss how chemotherapy leads to an overall loss of mucosal surface area and consequently to uncontrolled transport across the barrier. Read More

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October 2021

Aggregate Formation of Boron-Containing Molecules in Thermal Vacuum Deposited Films.

Materials (Basel) 2021 Sep 27;14(19). Epub 2021 Sep 27.

Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13 Volodymyrs'ka Str., 01601 Kyiv, Ukraine.

The spectral properties of new boron-containing dyes were studied. One-component (pure dyes) and composite "Alq+dye" thin films were fabricated using the thermal vacuum deposition method. The positions of the transmission spectra maxima in a one-component film are different for different film thicknesses. Read More

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September 2021

Cadmium, Chromium, and Cobalt in the Organs of and Bottom Sediments of the Pisa River and Its Tributaries (Poland).

Int J Environ Res Public Health 2021 09 28;18(19). Epub 2021 Sep 28.

Department of Technology in Environmental Engineering, Faculty of Civil Engineering and Environmental Sciences, Bialystok University of Technology, Wiejska 45E, 15-351 Bialystok, Poland.

The aim of the presented article was to determine whether human activity significantly influenced the enrichment of Cd, Co, and Cr, in river sediments and , in the basin of the Pisa River, an underdeveloped area in Poland. In this study, the content and spatial distribution of Cd, Cr, and Co in the organs underground and above ground, (sequentially: root, stem, leaf) of and bottom sediments of the Pisa River and its tributaries (Pisza Woda, Wincenta, Turośl and Skroda River) were analyzed. The Potentially toxic elements (PTEs) were determined by ASA method (Atomic Absorption Spectrometry). Read More

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September 2021

Synthesis, characterization, computational, antioxidant and fluorescence properties of novel 1,3,5-trimesic hydrazones derivatives.

Heliyon 2021 Sep 25;7(9):e08074. Epub 2021 Sep 25.

Department of Chemistry, Faculty of Science, Yarmouk University, Irbid, 1163, Jordan.

New photophysical and antioxidant materials of trimesic trihydrazide derivatives were synthesized by one-pot stage of trimesic trihydrazide and different aromatic aldehydes. All compounds were characterized by spectroscopic techniques (NMR, MS, and IR) and elemental analysis. The absorption and emission spectral characteristics of hydrazone derivatives were investigated. Read More

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September 2021

Hemoglobin Absorption Spectral Imaging (H.A.S.I.): a novel optical staining technique for microlaryngoscopy.

Eur Arch Otorhinolaryngol 2021 Sep 28. Epub 2021 Sep 28.

ATMOS MedizinTechnik GmbH and Co. KG, 79853, Lenzkirch, Germany.

Purpose: Optical image enhancement techniques are widely used in endoscopy to improve the visualization of blood vessels for diagnostic and therapeutic purposes. These techniques are monitor-based and therefore not available for direct microscopy. In this study, a novel optical microscope filter, Hemoglobin absorption spectral imaging (H. Read More

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September 2021

QSPR modeling of absorption maxima of dyes used in dye sensitized solar cells (DSSCs).

Spectrochim Acta A Mol Biomol Spectrosc 2022 Jan 21;265:120387. Epub 2021 Sep 21.

Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, 188 Raja S C Mullick Road, Kolkata 700032, India. Electronic address:

Dye-sensitized solar cells (DSSCs) have recently received a significant attention as possible sources of renewable energy. As a result, a significant effort is being made to develop organic dyes for highly power conversion efficient DSSCs, in order to overcome the disadvantages of previous solar cell systems, such as cost reduction, weight reduction, and production methods that minimize environmental pollution. As shown by multiple recent research publications, computational techniques such as quantitative structure-property relationship (QSPR) modeling may aid in the development of suitable dyes for DSSCs satisfying many fundamental desired characteristics. Read More

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January 2022

Effects of low-crude protein diets supplemented with arginine, glutamine, threonine, and methionine on regulating nutrient absorption, intestinal health, and growth performance of Eimeria-infected chickens.

Poult Sci 2021 Nov 13;100(11):101427. Epub 2021 Aug 13.

Department of Poultry Science, University of Georgia, Athens, GA, USA. Electronic address:

The study was conducted to evaluate the effects of low crude protein diets supplemented with arginine, glutamine, methionine, and/or threonine on apparent ileal digestibility of amino acids, intestinal morphology, intestinal permeability, gene expression of nutrient transporters, and tight junction proteins of broiler chickens challenged with mixed Eimeria spp. A total of five hundred seventy-six, 12-day-old male broiler chickens were allocated into 8 treatments, and 6 replicate cages of 12 chickens per cage. This experiment included a nonchallenged control (NC) fed regular corn-soybean meal-based diet (Regular diet, 19% crude protein), an Eimeria-challenged control (CC) fed Regular diet, an Eimeria challenge group fed low-crude protein diet (LCP, 16% crude protein), 4 Eimeria challenge groups fed low-crude protein diet supplemented with 0. Read More

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November 2021

Photoswitching of -Aminated Arylazopyrazoles with Red Light.

Org Lett 2021 Oct 17;23(19):7635-7639. Epub 2021 Sep 17.

Organic Chemistry Institute and Center for Soft Nanoscience, Westfälische Wilhelms-Universität Münster, Corrensstraße 36, D-48149 Münster, Germany.

Bidirectional photoswitching of arylazopyrazoles with visible light is enabled by substitution with pyrrolidine and piperidine in the -position of the phenyl ring. The absorption maxima were red-shifted and the molar absorption coefficients in the visible range increased significantly, allowing the use of blue light (λ = 465 nm) for the E → Z isomerization and red light (λ = 600 nm) for the Z → E isomerization. -Methylation of the pyrazole leads to an excellent thermal stability of the Z isomer. Read More

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October 2021

Mechanical, Thermal, Electrical Characteristics and EMI Absorption Shielding Effectiveness of Rubber Composites Based on Ferrite and Carbon Fillers.

Polymers (Basel) 2021 Aug 31;13(17). Epub 2021 Aug 31.

Department of Plastics, Rubber and Fibres, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, 812 37 Bratislava, Slovakia.

In this work, rubber composites were fabricated by incorporation of manganese-zinc ferrite alone and in combination with carbon-based fillers into acrylonitrile-butadiene rubber. Electromagnetic parameters and electromagnetic interference (EMI) absorption shielding effectiveness of composite materials were examined in the frequency range 1 MHz-3 GHz. The influence of ferrite and fillers combination on thermal characteristics and mechanical properties of composites was investigated as well. Read More

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FeCl-promoted regioselective synthesis of BODIPY dimers through oxidative aromatic homocoupling reactions.

Chem Commun (Camb) 2021 Sep 28;57(77):9886-9889. Epub 2021 Sep 28.

Key Laboratory of Functional Molecular Solids, Ministry of Education, School of Chemistry and Materials Science, Anhui Normal University, Wuhu, 241002, China.

The direct 3,3'-dimerization of BODIPYs lacking substituent groups in the 1,2,6, and 7 positions was developed by oxidative coupling with FeCl. This regioselective dimerization was achieved for BODIPYs substituted only in the 5-position with Cl or aryl groups. Further functionalization of the 5,5'-dichloride dimer gave the corresponding pyrrole or 4-(2-aminoethyl)morpholine disubstituted dimers 2f and 2g, respectively. Read More

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September 2021

Development of novel univariate and multivariate validated chemometric methods for the analysis of dasatinib, sorafenib, and vandetanib in pure form, dosage forms and biological fluids.

Spectrochim Acta A Mol Biomol Spectrosc 2022 Jan 28;264:120336. Epub 2021 Aug 28.

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.

New precise, responsive and selective univariate and multivariate chemometric spectrophotometric methods were developed and validated for determination of vandetanib (VTB), dasatinib (DTB), and sorafenib (SFB) in pure form, tablets, spiked human (plasma and urine). Determination of these drugs is essential because of their therapeutic benefits. These methods included double divisor ratio spectra derivative univariate method and chemometric multivariate method including partial least-squares (PLS) and principal component regression (PCR). Read More

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January 2022

Heavy-element-ligand covalence: ligand noninnocence in molybdenum and tungsten Viking-helmet Corroles.

Dalton Trans 2021 Sep 28;50(37):12843-12849. Epub 2021 Sep 28.

Department of Chemistry, UiT - The Arctic University of Norway, N-9037 Tromsø, Norway.

Extensive DFT calculations with several exchange-correlation functionals indicate that molybdenum-dichlorido Viking helmet corroles are noninnocent with significant Mo-corrole˙ character. The effect is mediated by a Mo(4d)-corrole(π) orbital interaction similar to that postulated for MnCl, FeCl and FeNO corroles. The effect also appears to operate in tungsten-dichlorido corroles but is weaker relative to that for Mo. Read More

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September 2021

Electrically Conductive Networks from Hybrids of Carbon Nanotubes and Graphene Created by Laser Radiation.

Nanomaterials (Basel) 2021 Jul 22;11(8). Epub 2021 Jul 22.

Institute for Bionic Technologies and Engineering, I.M. Sechenov First Moscow State Medical University, Bolshaya Pirogovskaya Street 2-4, 119991 Moscow, Russia.

A technology for the formation of electrically conductive nanostructures from single-walled carbon nanotubes (SWCNT), multi-walled carbon nanotubes (MWCNT), and their hybrids with reduced graphene oxide (rGO) on Si substrate has been developed. Under the action of single pulses of laser irradiation, nanowelding of SWCNT and MWCNT nanotubes with graphene sheets was obtained. Dependences of electromagnetic wave absorption by films of short and long nanotubes with subnanometer and nanometer diameters on wavelength are calculated. Read More

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Benzothiadiazole vs. -Benzothiadiazole: Synthesis, Electrochemical and Optical Properties of D-A-D Conjugated Molecules Based on Them.

Molecules 2021 Aug 14;26(16). Epub 2021 Aug 14.

N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russia.

This paper presents an improved synthesis of 4,7-dibromobenzo[][1,2,3]thiadiazole from commercially available reagents. According to quantum-mechanical calculations, benzo[][1,2,3]thiadiazole (isoBTD) has higher values of E and energy band gap (E), which indicates high electron conductivity, occurring due to the high stability of the molecule in the excited state. We studied the cross-coupling reactions of this dibromide and found that the highest yields of π-spacer-acceptor-π-spacer type compounds were obtained by means of the Stille reaction. Read More

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Electrochemical and photoluminescence response of laser-induced graphene/electrodeposited ZnO composites.

Sci Rep 2021 Aug 25;11(1):17154. Epub 2021 Aug 25.

I3N, Department of Physics, University of Aveiro, Campus de Santiago, 3810-193, Aveiro, Portugal.

The inherent scalability, low production cost and mechanical flexibility of laser-induced graphene (LIG) combined with its high electrical conductivity, hierarchical porosity and large surface area are appealing characteristics for many applications. Still, other materials can be combined with LIG to provide added functionalities and enhanced performance. This work exploits the most adequate electrodeposition parameters to produce LIG/ZnO nanocomposites. Read More

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Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study.

J Fluoresc 2021 Nov 24;31(6):1719-1729. Epub 2021 Aug 24.

Physics Department, Lajpat Rai College, Sahibabad, Ghaziabad, 201005, U.P, India.

A computational study based on the DFT/TD-DFT approach was performed to explore various properties of 6-aminoquinoline (6AQ). The geometrical parameters, molecular orbitals (MOs), electronic spectra, electrostatic potential, molecular surface, reactivity parameters and thermodynamic properties of 6AQ were explored. The absorption and emission spectra of 6AQ in solvents have been estimated by TD-DFT coupled with the PCM model and correlated with the available experimental results. Read More

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November 2021

Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and Pyrimidylethynylated Mono- and Bis-Benzopyrans.

ACS Omega 2021 Aug 2;6(32):21113-21124. Epub 2021 Aug 2.

Department of Chemistry, Indian Institute of Technology, Kanpur 208016, India.

Investigation of photochromic and acidochromic behaviors of a set of pyridyl- and pyrimidylethynylated mono- and bis-benzopyrans reveals an intriguing influence of the -heteroaryl ring on spectrokinetic properties of the photogenerated -quinonoid colored reactive intermediates. While the absorption maxima of the pyridylethynylated bis-benzopyran and its photogenerated -quinonoid colored species undergo bathochromic shifts by ca. 40 and 22 nm, respectively, in the presence of an acid (e. Read More

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Statistical optimization of silver nanoparticle synthesis by green tea extract and its efficacy on colorimetric detection of mercury from industrial waste water.

Environ Res 2021 Aug 19;204(Pt A):111915. Epub 2021 Aug 19.

PG and Research Centre in Biotechnology, MGR College, Hosur, India. Electronic address:

For the optimization of silver nanoparticle production, a central composite design was used with three parameters: AgNO concentration, green tea extract concentration, and temperature at three different levels. The size of the synthesized silver nanoparticle, its UV absorbance, zeta potential, and polydispersity index were set as the response parameters. Silver nanoparticles obtained in the optimization process were characterized and its efficacy on colorimetric detection of mercury was evaluated. Read More

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