Efficient Synthesis, Spectroscopic Characterization, and Nonlinear Optical Properties of Novel Salicylaldehyde-Based Thiosemicarbazones: Experimental and Theoretical Studies.

Currently, we reported the synthesis of six novel salicylaldehyde-based thiosemicarbazones () via condensation of salicylaldehyde with respective thiosemicarbazide. Through various spectroscopic methods, UV-visible and NMR, the chemical structures of compounds were determined. Along with synthesis, a computational study was also performed at the M06/6-31G(d,p) functional.

Optimizing construction company selection using einstein weighted aggregation operators for q-rung orthopair fuzzy hypersoft set.

Infrastructure development and the economy heavily rely on the construction industry. However, decision-making in construction projects can be intricate and difficult due to conflicting standards and requirements. To address this challenge, the q-rung orthopair fuzzy soft set (q-ROFSS) has emerged as a useful tool incorporating fuzzy and uncertain contractions.

Synthesis, DNA binding and biological evaluation of benzimidazole Schiff base ligands and their metal(ii) complexes.

Two novel benzimidazole ligands ()-2-((4-(1-benzo[]imidazole-2-yl)phenylimino)methyl)-6-bromo-4-chlorophenol (L) and ()-1-((4-(1-benzo[]imidazole-2-yl)phenylimino)methyl)naphthalene-2-ol (L) with their corresponding Cu(ii), Ni(ii), Pd(ii) and Zn(ii) complexes were designed and synthesized. The compounds were characterized by elemental, IR, and NMR (H & C) spectral analyses. Molecular masses were determined by ESI-mass spectrometry, and the structure of ligand L was confirmed by single crystal X-ray diffraction analysis.

Biologically potent organotin(iv) complexes of -acetylated β-amino acids with spectroscopic, X-ray powder diffraction and molecular docking studies.

Twelve novel organotin(iv) complexes (1-12) of -acetylated β-amino acids (L-L) were synthesized and characterized by elemental analysis, FTIR, multinuclear (H, C, Sn) NMR, EI-MS and powder XRD techniques. The XRD results determined lattice parameters, average particle size, and intrinsic strain and confirmed the crystalline nature of complexes as face centered cubic phases. Molecular docking analysis using a catalytic pocket of the enzyme indicated that most of the compounds displayed a well-fitted orientation and occupied important amino acids in the enzyme's catalytic pocket.

Occurrence and risk evaluation of endocrine-disrupting chemicals in wastewater and surface water of Lahore, Pakistan.

The current study highlights the occurrence, spatial distribution, and risk assessment of 16 endocrine-disrupting chemicals (EDCs) including their transformation products (TPs) in the wastewater and surface water of Lahore, Pakistan, using solid-phase extraction followed by liquid chromatography-mass spectrometry and gas chromatography-mass spectrometry. The parent EDCs include bisphenol A (BPA), triclosan (TCS), triclocarban (TCC), estrone (E1), estradiol (E2), estriol (E3), ethinylestradiol (EE2), 4-n-octylphenol (4n-OP), and 4-n-nonylphenol (4n-NP). The TPs include two TPs each of BPA, TCC, and estrogens along with a TP of TCS.

Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study.

Solar energy being a non-depleting energy resource, has attracted scientists' attention to develop efficient solar cells to meet energy demands. Herein, a series of hydrazinylthiazole-4-carbohydrazide organic photovoltaic compounds (BDTC1-BDTC7) with an A1-D1-A2-D2 framework was synthesized with 48-62% yields, and their spectroscopic characterization was accomplished using FT-IR, HRMS, H and C-NMR techniques. Density functional theory (DFT) and time dependent DFT analyses were performed utilizing the M06/6-31G(d,p) functional to calculate the photovoltaic and optoelectronic properties of BDTC1-BDTC7 numerous simulations of the frontier molecular orbitals (FMOs), transition density matrix (TDM), open circuit voltage ( ) and density of states (DOS).

Can low-carbon pilot policies improve the efficiency of urban carbon emissions?--A quasi-natural experiment based on 282 prefecture-level cities across China.

Low-carbon pilot policies are an important way to achieve the goal of "peak carbon neutrality" and are of great significance to China's international commitments. Based on a sample of 282 prefecture-level cities from 2006 to 2020, this paper investigates the impact of low-carbon pilot policies on urban carbon efficiency using a quasi-natural experiment with three batches of low-carbon pilot cities in 2010, 2012, and 2017, respectively. It is found that: (1) low-carbon pilot cities can improve urban carbon emission efficiency, which is still valid after a series of robustness tests such as the parallel trend test, placebo test, PSM-DID, and counterfactual test; (2) low-carbon pilot cities can enhance urban carbon emission efficiency by promoting the level of urban innovation and advanced urban industrial structure; and (3) the impact of low-carbon pilot policies on urban carbon emission efficiency is heterogeneous across cities with different geographical locations, population sizes, and resource endowment types.

Homozygous Missense Variant in the N-Terminal Region of ANK3 Gene Is Associated with Developmental Delay, Seizures, Speech Abnormality, and Aggressive Behavior.

Introduction: Intellectual disability (ID) is a lifelong disability that affects an individual‧s learning capacity and adaptive behavior. Such individuals depend on their families for day-to-day survival and pose a significant challenge to the healthcare system, especially in developing countries. ID is a heterogeneous condition, and genetic studies are essential to unravel the underlying cellular pathway for brain development and functioning.

In Silico Designing of Thieno[2,3-]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells.

The performance of organic solar cells (OSCs) has been improving steadily over the last few years, owing to the optimization of device fabrication, fine-tuning of morphology, and thin-film processing. Thiophene core containing fused ring-type non-fullerene acceptors (NFAs) achieved significant proficiency for highly efficient OSCs. Quantum chemical computations are utilized herein with the motive of suggesting new NIR sensitive, highly efficient low-band gap materials for OSCs.

Synthesis, characterization, and anti-cholinesterase screening of novel indole amines.

The present study involved the targeted synthesis and characterization of novel indole amines with anti-acetylcholinesterase profiling. A series of proposed indole amines was virtually screened against human acetylcholinesterase. A few indole amines (23, 24, and 25) showing strong enzyme binding in the studies were synthesized in the laboratory and characterized using spectroscopic (IR, UV, NMR, single crystal XRD) and spectrometric (EIMS, HR-EIMS) methods.

Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl surface.

We investigate the experimentally challenging CrCl surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultra-high vacuum (UHV) or in air, are studied by keeping the samples at 150 °C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of a stable, but only partially ordered Cl-O-Cr surface.

Socioeconomic Evaluation of Common Bean ( L.) Cultivation in Providing Sustainable Livelihood to the Mountain Populations of Kashmir Himalayas.

Phaseolus vulgaris L. is the major pulse cultivated and culturally inculcated in the food habits of the locals in the Himalayan mountainous region of Azad Jammu and Kashmir (AJK), Pakistan. The current study was designed to investigate the role of P.

Synthesis of Some Mono- and Disaccharide-Grafting Phthalazine Derivatives and Some New -Nucleoside Analogues: Antibacterial Properties, Quantum Chemical Calculations, and Cytotoxicity.

A highly efficient and versatile synthetic approach for the synthesis of 4-(pyren-1-ylmethyl)-1-(d-glycosyloxy) phthalazine nucleosides ,, , -nucleosides , , , and acyclo nucleosides ,, , and - was described and fully characterized. Furthermore, a series of desired new nucleoside analogues containing Se of 4-(pyren-1-ylmethyl) phthalazine-1(2)-selenone - were synthesized. The structures of all reported compounds were confirmed by IR, H-NMR, C-NMR, MS and elemental analysis.

Moderation of Services' EKC through Transportation Competitiveness: PQR Model in Global Prospective.

The continuously increasing GHG emissions have created environmental pollution and several challenges to ecosystems and biodiversity. The challenges of climate change are multipronged, resulting in melting glaciers, flash floods, and severe heat waves. In this regard, the adaptive and mitigation strategies to manage the consequences of climate change are highly important.

Catalyst-free synthesis of low-temperature thermally actuated shape memory polyurethanes with modified biobased plasticizers.

Recent years have seen research into developing specific application-based materials with particular components. Bio-based polyurethanes (PUs) with self-tightening effect through shape recovery at low temperature have been designed from sesame oil-based plasticizer (HSSO). Without using a catalyst, the produced plasticizer was used to create PU samples.

Development of Ion Character Property Relationship (IC-PR) for Removal of 13-Metal Ions by Employing a Novel Green Adsorbent .

The novel absorbent was applied for the removal of thirteen selected metal ions from a distilled water solution of each metal by the batch adsorption method. The optimization remediation parameters of the metal ions for the batch adsorption approach were developed, which were the initial concentrations (60 ppm), contact time (60 min) and pH (7). The basic properties of metal ion affected the adsorption results; therefore, 21 properties of metal ions were selected, which are called "descriptors".

Phytochemical profiling, biological activity, docking studies, and cytotoxicity assessments of Jacquin: An unexplored plant of the coffee family.

Jacquin is a flowering plant that belongs to the coffee family. As a rich source of polyphenols with significant antioxidant potential, may have health benefits. Therefore, in the current work, ethanolic extract of aerial parts and its n-hexane, ethyl acetate, and n-butanol soluble fractions were analyzed for their antioxidant potential and various enzyme inhibition properties.

Preparation of stimuli responsive microgel with silver nanoparticles for biosensing and catalytic reduction of water pollutants.

Herein, we report poly(-isopropylacrylamide/2-acrylamido-2-methylpropane sulfonic acid) microgel fabricated with silver nanoparticles. The identification of copolymerization and functional groups in the bare microgel and those fabricated with silver nanoparticles was examined by Fourier transform infrared spectroscopy. The pH and temperature sensitivity of microgels was studied using dynamic light scattering.

Models for MAGDM with dual hesitant -rung orthopair fuzzy 2-tuple linguistic MSM operators and their application to COVID-19 pandemic.

In this article, we introduce dual hesitant -rung orthopair fuzzy 2-tuple linguistic set (DH-ROFTLS), a new strategy for dealing with uncertainty that incorporates a 2-tuple linguistic term into dual hesitant -rung orthopair fuzzy set (DH-ROFS). DH-ROFTLS is a better way to deal with uncertain and imprecise information in the decision-making environment. We elaborate the operational rules, based on which, the DH-ROFTL weighted averaging (DH-ROFTLWA) operator and the DH-ROFTL weighted geometric (DH-ROFTLWG) operator are presented to fuse the DH-ROFTL numbers (DH-ROFTLNs).

First theoretical probe for efficient enhancement of optical nonlinearity structural modifications into phenylene based D-π-A configured molecules.

The design of nonlinear optical (NLO) materials using conjugated molecules different techniques is reported in the literature to boost the use of these systems in NLO. Therefore, in the current study, designed phenylene based non-fullerene organic compounds with a D-π-A framework were selected for NLO investigation. The initial compound (PMD-1) was taken as a reference and its seven derivatives (PMDC2-PMDC8) were made by introducing different acceptor moieties into the chemical structure of PMD-1.

Graphene oxide reinforced silk fibroin nanocomposite as an electroactive interface for the estimation of dopamine.

The fabrication of 2D materials and polymer-based nanocomposites deposited on flexible conductive interfaces has unblocked new horizons to expedite reaction kinetics for developing highly selective and sensitive electrochemical biosensors. Herein, we developed a novel biosensing platform, comprising graphene oxide and a silk fibroin-based nanocomposite, drop-cast on a carbon cloth electrode. The fabricated interface was expected to be a robust and miniaturized sensing platform for precise detection of dopamine (DA).

Effects of Protein Source, Whole Wheat and Butyric Acid on Live Performance, Gut Health and Amino Acid Digestibility in Broiler Chickens.

A total of 896 1-day-old straight-run (Ross-308) broilers were used to investigate the interactive effects of protein source (PS), diet structure (DS) and butyric acid (BA) on live performance and carcass characteristics, gut development and its morphology and apparent ileal digestibility (AID) of protein and amino acids (AA). Eight experimental diets comprising 8 replicates with 14 birds each were tested in a 2 × 2 × 2 factorial arrangement with complete randomized design by two levels of BA (0 and 0.1%), two forms of DS (whole vs.

Environmental friendly silk and cotton dyeing using natural colorant of Bougainvillea (Bougainvillea glabra) flowers: the sustainable approach towards textile industry.

For the current study, Bougainvillea flowers as environment friendly sustainable source of plant-based natural dye have been selected as an alternative to toxic synthetic dyes for dyeing of cotton and silk. Natural colorant from Bougainvillea flowers (Bougainvillea glabra) was extracted using aqueous and acidic extraction media. Maximum colorant was extracted in aqueous medium, and further it was used for cotton and silk dyeing.

Designing of Thiazolidinones for COVID-19 and its Allied Diseases: An Evaluation.

studies in terms of density functional theory (DFT), molecular docking, and ADMET (absorption, distribution, metabolism, excretion and toxicity) were performed for 55 thiazolidinones compounds derived from different amines and aldehydes. DFT is a computational quantum mechanical modeling method used to predict the various properties of the compounds. Different parameters such as Electronegativity (x), Chemical Hardness (ŋ), Chemical Potential (μ), Ionization potential (IP), and Electron Affinity (EA), etc.