Article
Chemistry, Physical
Gaber A. M. Mersal, A. A. H. Basry, M. Khodari
Summary: The study investigated the mechanism of interaction between metformin and halogen molecules using experimental and theoretical methods, highlighting the crucial role of orthogonal hydrogen bonds and halogen bonds in stabilizing molecular structures, as well as the significant impact of solvents on the stability of complexes.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Cisem Altunayar-Unsalan, Ozan Unsalan
Summary: Artificial sweeteners, such as alitame, have a high intensity of sweetness and their molecular structure and specific molecular descriptors are closely related to their sweetness potency. The molecular shape index of alitame was inversely proportional to its sweetness, while the total surface area showed a direct proportional relationship with sweetness. Understanding these relationships can help in designing more effective artificial sweeteners for diabetes and obesity management.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Jahar Lal Pratihar, Paritosh Mandal, Nayim Sepay, Dasarath Mal, Tanmoy Maity, Chung Kung Lai, Paula Brandao
Summary: The reaction of 2,2'-diaminoazobenzene with RhCl3 and Ru(dmso)(4)Cl-2 resulted in new homoleptic mononuclear amido azo complexes. These complexes coordinated meridionally to the metal center (Rh & Ru) through single NH deprotonation to form five- and six-membered chelate rings, showing an approximately octahedral environment in the solid-state x-ray structure. The crystals of these complexes exhibited twofold crystallographically imposed symmetry with the metals in a distorted octahedral environment consisting of nitrogen atoms from ligand molecules.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
Muhammad Haroon, Wissam Iali, Abdulaziz A. Al-Saadi
Summary: Linuron, a commonly used organic herbicide, was studied using NMR and Raman spectroscopic techniques to investigate its conformational behavior and electronic aspects. The SERS technique with gold nanoparticles was implemented for concentration monitoring, successfully enhancing the Raman responses of four vibrational modes. Simulations predicted that the most pronounced binding of linuron with gold nanoclusters occurs at the benzene ring.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Betul Sen Yuksel
Summary: Zinc(II) complexes with 5-chloro-2-acetylthiophen-4-methyl-3-thiosemicarbazone and 5-methyl-2-acetylthiophen-4-methyl-3-thiosemicarbazone ligands were characterized by various techniques, revealing the coordination of thiosemicarbazone ligands to Zinc ion in thione tautomer form and the presence of intramolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
A. Herlin Shamina, V. Bena Jothy
Summary: The optimal geometries and vibration spectra of Iminodiacetic Acid Hydrochloride (IAH) have been determined using density functional theory computations. The most stable structure of IAH was found through conformational analysis. Vibrational spectra were examined using potential energy distribution (PED) to interpret IR and Raman spectra both quantitatively and qualitatively. UV-Visible and NMR spectral studies of IAH were performed using both theoretical and experimental calculations. Chemical reactivity descriptors were computed to predict the reactivity and stability of the molecule. Mapping the charge density isosurface with electrostatic potential surface (ESP) revealed molecule size, shape, electrical potential distribution, and point of chemical reactivity. ELF and LOL maps depicted topological aspects of IAH. The hyperconjugative interactions causing the NLO activity and the hyper polarizability values suggest potential electro-optical applications. Moreover, IAH was screened for pharmacological activity, and its binding location to a target protein was predicted through molecular docking studies.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
D. L. M. Vasconcelos, C. B. Silva, A. M. R. Teixeira, P. T. C. Freire
Summary: This study investigated the structural, electronic, and vibrational spectroscopic properties of cis and trans isomeric forms of the captopril molecule in gas phase and aqueous solution. It was found that the molecule exhibited better reactivity in aqueous solution and Raman and infrared spectroscopy were effective techniques for identifying the isomeric form.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
Ashwani Kumar, Virender, Brij Mohan, Jaymin Parikh, Krunal Modi
Summary: In this study, we demonstrate a selective detection method for Ag+ ions using an anthracene-based schiff base sensor AMC. The interaction between sensor AMC and Ag+ ions was investigated through spectroscopic, electrochemical, and computational studies. The sensor showed high sensitivity and selectivity towards silver ions, and it was successfully applied for the identification and measurement of Ag+ ions in water samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Inorganic & Nuclear
Yan-Hua Liao, Jia Guo, Ping-Ji Deng, Wei Dai, Lu Zeng, Ben-Chao Zhu
Summary: A detailed theoretical study on the structures, electronic, and spectroscopic properties of GeMgn+ (n = 2-12) clusters was reported utilizing the CALYPSO program and density functional theory (DFT). GeMg8+ was found to exhibit robust local stability, qualifying it as a magic cluster. Charge transfer analysis revealed that germanium atoms act as electron acceptors while magnesium atoms act as electron donors in all clusters.
JOURNAL OF CLUSTER SCIENCE
(2022)
Article
Chemistry, Physical
Shitian Jiang, Yingxue Jin, Rui Yan, Zhiqiang Wang
Summary: In this study, a comprehensive structural search and calculation of the Lorlatinib molecule were carried out using theoretical calculations, showing good agreement between calculated values and experimental results. Furthermore, reliable vibrational assignments of the compound were determined based on potential energy distribution and characteristic vibrational absorption bands in the IR spectra.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Crystallography
Rim Boubakri, Miroslaw Szybowicz, Mariola Sadej, Sarra Soudani, Frederic Lefebvre, Valeria Ferretti, Cherif Ben Nasr, Kamel Kaabi
Summary: Two new complexes were synthesized and characterized by single crystal X-ray diffraction, elemental analysis, and IR spectroscopy. The compounds exhibit different coordination geometries and intermolecular interactions, as revealed by Hirshfeld surfaces and vibrational spectroscopy.
Article
Biochemistry & Molecular Biology
M. Alcolea Palafox, D. Kattan, M. L. de Pedraza Velasco, J. Isasi, Kaushal Rani, S. P. Singh, J. K. Vats, V. K. Rastogi
Summary: A study was conducted on the structure and spectroscopy of the biomolecule 5-chloroorotic acid (5-ClOA) using IR and FT-Raman. The results were compared to similar compounds. The structures of possible tautomeric forms were determined, and the keto form was confirmed. These molecules can be used as antiviral drugs due to their unique characteristics.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
D. Shobana, S. Sudha, D. Ramarajan, Nikola Ristivojevic, Aleksandra Rakic, Dusan Dimic
Summary: Thiosemicarbazides are a class of compounds with pronounced biological activities. This study described the crystallographic structure of (E)-2-(2,5-dimethoxybenzylidene)hydrazinecarbothioamide (DBH) and performed spectroscopic studies and structure optimization. The experimental and theoretical spectra matched well, indicating the suitability of the theoretical level for structure description and analysis of specific interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Mehmet Cinar, Sumeyra Can, Ozlem Baris, Cigdem Elif Demirci
Summary: This study determines and compares the structural and spectroscopic properties of Diltiazem and Verapamil using experimental techniques and quantum chemical calculations. The experimental and computational results are in good agreement, and both molecules show positive electron affinity and electronegativity values.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Nefise Ozcelik, Tuncay Tunc, Raziye Catak Celik, Mahmut Erzengin, Haci Ozisik
Summary: A newly synthesized hydrazone derivative was characterized using various methods including XRD for crystal structure determination and antioxidant activity testing. The results showed potential radical scavenging ability of the synthesized compound.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Review
Materials Science, Composites
Muhammad Zahid, Rukhsar Anum, Sabahat Siddique, H. M. Fayzan Shakir, Z. A. Rehan
Summary: This article discusses the application of nanosized polyaniline and its composites in electromagnetic interference shielding. These materials have good electrical conductivity and electromagnetic absorption properties, which can effectively prevent electromagnetic radiation from interfering with electronic devices.
JOURNAL OF THERMOPLASTIC COMPOSITE MATERIALS
(2023)
Article
Chemistry, Physical
Saira Irshad, Hamadia Sultana, Muhammad Usman, Nadia Akram, Zahoor H. Farooqi, Amnah Yusaf, Muhammad Faizan Nazar
Summary: The synergistic mechanism of a cationic surfactant CTAB and its composite solutions with nonionic surfactants TX-100 and Tw-20 in improving the aqueous solubility of Direct Black 2 dye was studied. It was found that solubilization was greatly enhanced in the cationic-nonionic mixed micelle systems, attributed to higher aggregation number, lower critical micelle concentration (CMC) and more hydrophobic interior of micelle.
JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Composites
Muhammad Zahid, H. M. Fayzan Shakir, Zulfiqar Ahmad Rehan
Summary: Chemical oxidative polymerization and co-precipitation methods were used to prepare PANI and silver-doped ZnS nanoparticles for EMI shielding. PVC-based composite films containing Ag/ZnS and PANI-Ag/ZnS nanoparticles were fabricated. The highest attenuation value in the frequency range of 0.1 to 20 GHz reached 52.5 dB for the 20 wt% PANI-Ag/ZnS nanocomposite, with less than 0.5% transmission in the NIR region.
JOURNAL OF THERMOPLASTIC COMPOSITE MATERIALS
(2023)
Article
Environmental Sciences
M. Irfan, M. Zahid, N. Tahir, M. Yaseen, U. Y. Qazi, R. Javaid, I. Shahid
Summary: In this study, iodine-doped iron tungstate was reported as an active photo-Fenton heterogeneous catalyst for wastewater treatment. The introduction of reductive non-metal species greatly enhanced the catalytic efficiency of FeWO4. The synthesized iodine-doped FeWO4 exhibited a 93.8% degradation rate of RhB under sunlight.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Environmental Sciences
F. Khan, M. Zahid, H. N. Bhatti, Y. Jamil
Summary: Textile industries release dye-laden polluted wastewater into the environment. Advanced oxidation processes like photocatalysis, including the Ag-doped ZnO-ZnS/polyaniline photocatalyst, have gained popularity for the treatment of this type of wastewater. In this study, the synthesis and characterization of the Ag-doped ZnO-ZnS/PANI photocatalyst were conducted, and its photocatalytic activity for dye degradation was tested under UV light. The results showed that the Ag-doped ZnO-ZnS/PANI composite had better activity compared to undoped composites.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Environmental Sciences
Muhammad Usama Shabbir, Shahid Adeel, Tanveer Hussain Bokhari, Muhammad Usman, Muhammad Kaleem Khosa, Tanvir Ahmad, Asma Inayat
Summary: The effluent load from textile industries has led to the need for sustainable tools in improving fabric dyeing. This study explores the use of microwave radiation for improved dyeing of proteinous fabrics with acid violet 49 dye, and finds that microwave radiation has excellent potential for enhancing acidic dyeing of proteinous fabric under mild conditions.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Review
Biochemistry & Molecular Biology
Muhammad Haroon, Ameer Fawad Zahoor, Sajjad Ahmad, Asim Mansha, Muhammad Irfan, Aqsa Mushtaq, Rabia Akhtar, Ali Irfan, Katarzyna Kotwica-Mojzych, Mariusz Mojzych
Summary: The Corey-Seebach reagent is a versatile tool in organic synthesis due to its broad synthetic applications. It is formed by the reaction of an aldehyde or ketone with 1,3-propane-dithiol under acidic conditions, followed by deprotonation with n-butyllithium. This review article highlights the recent contributions of the Corey-Seebach reagent towards the total synthesis of natural products, including alkaloids, terpenoids, polyketides, and heterocycles, and its applications in important organic synthesis.
Article
Chemistry, Physical
Zubera Naseem, Rao Aqil Shehzad, Sobia Jabeen, Suman Tahir, Farwa Mushtaq, Muhammad Zahid, Javed Iqbal
Summary: The current research focuses on eutectic mixtures formulated by combining hydrogen bond donors and acceptor molecules. Density functional theory is used to examine the molecular dynamics and validate the method. Among the five solvents studied, DES1 (ChCl: EG) is found to be the best solvent with various favorable properties. The density of states is utilized to evaluate the electronic structure of the experimentally prepared DESs.
Article
Chemistry, Physical
Muhammad Zafarullah Kazim, Mudassir Ishfaq, Shatha A. Aldaghfag, Muhammad Zahid, Muhammad Yaseen
Summary: This study reports the physical characteristics of halide double perovskites, revealing their geometrical and thermodynamical stability as well as low bandgap behavior. The materials exhibit excellent optical conductivity in the infrared and visible range and have a high figure of merit at room temperature.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Environmental Sciences
Noor Tahir, Muhammad Zahid, Asim Jillani, Suman Tahir, Muhammad Yaseen, Qamar Abbas, Rana Abdul Shakoor, Syed Zajif Hussain, Imran Shahid
Summary: The present study investigates and compares the photocatalytic and antibacterial activity of in situ Manganese doped ternary nanocomposites. The Mn-doped Ag2WO4 coupled with MoS2-GO and Mn-doped MoS2 coupled with Ag2WO4-GO both show efficient plasmonic catalysts for wastewater treatment. The nanocomposites exhibit excellent sunlight harvesting ability for dye degradation and show good photocatalytic stability.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Electrochemistry
Rizwan Haider, Yi Wan, Yu Huang, Ayaz Muzammil, Renhuan Li, Muhammad Zahid, Asif Mahmood, Yi Fan, Xianxia Yuan
Summary: Hollow nitrogen-doped carbon spheres (HNCS-1000) with high onset and halfwave potentials, excellent stability, and durability have been successfully prepared. The ORR performance of HNCS-1000 surpasses most of the previously reported nitrogen-doped carbon catalysts, making it one of the best catalysts for ORR in alkaline environment.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Review
Chemistry, Multidisciplinary
Sultana Rahman, Abdul Haleem, Muhammad Siddiq, Muhammad Khalid Hussain, Samina Qamar, Safia Hameed, Muhammad Waris
Summary: The financial progress of a country depends heavily on the energy sector, which is crucial for the growth and development of various industries. The use of renewable resources is essential to overcome the energy crisis and reduce the negative impact of hydrocarbon fuels on the environment. This review focuses on the dyes used in dye-sensitized solar cells (DSSC) and discusses the progress in both inorganic and natural dyes.
Article
Polymer Science
Jaweria Ambreen, Abdul Haleem, Aqeel Ahmed Shah, Fozia Mushtaq, Muhammad Siddiq, Muhammad Ali Bhatti, Syed Nizam Uddin Shah Bukhari, Ali Dad Chandio, Wael A. Mahdi, Sultan Alshehri
Summary: Polymeric cryogels containing poly(N-isopropylacrylamide) were synthesized by cryo-polymerization at subzero temperature, and loaded with silver and palladium nanoparticles using the reducing agent NaBH4. The chemical structure of the cryogels was confirmed by Fourier transform infrared spectroscopy, and their synthesis was confirmed by X-ray diffraction and energy dispersive X-ray. The pore size and surface morphology of the cryogels were studied using scanning electron microscopy. The hybrid cryogels showed superior catalytic performance and antibacterial activity compared to pure cryogels, making them potential candidates for water purification systems and biomedical applications.
Article
Chemistry, Physical
Abdul Saeed, Z. A. Rehan, Deyi Zhan, Muhammad Zahid, Qi Hu, Asif Ali Haider, Suman Tahir, Weihong Xu, Jinhuai Liu
Summary: The current global environmental challenge is largely caused by oil contamination, and the preparation of oil-water separation materials faces various issues. In this study, a superhydrophobic oil-water separation membrane was successfully prepared using a simple dip coating approach. The membrane exhibited excellent separation efficiency, mechanical stability, and reusability. This strategy offers a solution for constructing advanced oil-water separation membranes.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Review
Chemistry, Multidisciplinary
Mehr-Un Nisa, Nimra Nadeem, Muhammad Yaseen, Javed Iqbal, Muhammad Zahid, Qamar Abbas, Ghulam Mustafa, Imran Shahid
Summary: This review explores the applications of graphene derivative (GO/rGO) with tungsten oxide nanocomposites in various areas such as supercapacitors, electrochromism, photocatalysis, and energy sensing. It discusses the properties of tungsten oxide and its enhancement by incorporating graphene derivatives. The focus of the review is on summarizing the 5-year applications of GO/rGO-based tungsten oxide nanocomposites in energy storage, gas sensors, electrochromism, and photocatalysis, while also identifying research gaps and proposing new ideas for further improvement.
JOURNAL OF NANOSTRUCTURE IN CHEMISTRY
(2023)