Article
Chemistry, Physical
V. L. Furer, A. E. Vandyukov, Z. V. Ahkmetzyanova, V. A. Burilov, S. E. Solovieva, I. S. Antipin, V. I. Kovalenko
Summary: The vibrational spectra of calix[4]arenes and thiacalix[4]arenes with azobenzene units containing carboxylate groups were recorded and analyzed. The cone conformation with four intramolecular cooperative hydrogen bonds was found to be the most stable and polar. Significant changes in shape and polarity were observed upon isomerization of azobenzene groups in calixarene molecules, with differences in properties between thiacalixarenes and classical calixarenes.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Engineering, Environmental
Qi Sun, Ning Ding, Chaofeng Zhao, Jie Ji, Shenghua Li, Siping Pang
Summary: The effective strategy based on positional isomerism has been proposed to enhance the density of energetic materials and led to the synthesis of a high-density nitramino compound 2 with improved detonation performance compared to the original material 1.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Chemistry, Physical
Cuc Kim Trinh, Nabiha Abdo
Summary: Research on small molecules-based optoelectronic devices has shown that improving device performance can be achieved by increasing the conjugation length in organic semiconductors, extending molecular ordering and intermolecular interactions through hydrogen bonding. However, solubility remains a challenge for the application of these materials, and cleavable protecting groups are used to address this issue.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
V. L. Furer, A. E. Vandyukov, S. R. Kleshnina, S. E. Solovieva, I. S. Antipin, V. Kovalenko
Summary: The vibrational spectra of p-hexasulfonatocalix[6]arene hexasodium salt (SC6) and p-tert-butylcalix[6]arene (TB6) were studied, allowing to distinguish bands of tert-butyl and sulfonate groups. The structure and vibrational spectra of the SC6 molecule were calculated for different conformations, with the compressed cone conformation being the most stable. The replacement of tert-butyl groups with sulfonate groups resulted in an increase in the cavity size of calixarene molecules and changes in supramolecular properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
V. L. Furer, L. Potapova, D. Chachkov, I. M. Vatsouro, V. V. Kovalev, E. A. Shokova, V. Kovalenko
Summary: The IR spectra of calix[6]arenes with adamantylacetic acid and adamantyl substituents were studied, showing that formation of intramolecular H-bonds does not weaken cyclic cooperative H-bonds. Heating a sample to 180 degrees C destroys some H-bonds, but they can be restored upon cooling. Heating up to 355 degrees C leads to irreversible changes in the H-bonding system.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
V. L. Furer, L. I. Potapova, A. E. Vandyukov, D. V. Chachkov, I. M. Vatsouro, V. V. Kovalev, E. A. Shokova, V. I. Kovalenko
Summary: The IR and Raman spectra of two calixarene compounds were studied, showing that the dimerization of carboxyl groups is more favorable than tetramerization and with significant energy differences. The molecular calculations indicated a unique cone conformation in both dimeric and tetrameric complexes of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Physics, Multidisciplinary
Rajul Ranjan Choudhury, R. Chitra, V. B. Jayakrishnan, Lata Panicker
Summary: This article investigates the differences in intermolecular interactions between two polymorphic forms of 4-Hydroxybenzaldehyde (4-HOBAL) and demonstrates the influence of solvent polarity on the crystallization process. The study also provides an explanation for the colorization phenomenon observed in Form-I crystals.
PRAMANA-JOURNAL OF PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Victor L. Furer, Alexandr E. Vandyukov, Sofya R. Kleshnina, Svetlana E. Solovieva, Igor S. Antipin, Valery Kovalenko
Summary: The vibrational spectra of TCAS and BuTCA were studied to analyze their structures and characteristic bands. It was found that sodium ions in TCAS molecule influence the electron density distribution and supramolecular interactions.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Biochemistry & Molecular Biology
Victor L. Furer, Alexandr E. Vandyukov, Alexandr S. Ovsyannikov, Svetlana E. Solovieva, Igor S. Antipin
Summary: This study aims to investigate the structure and spectra of distally substituted para-tert-butylthiacalix[4]arene aliphatic (C1) and aromatic (C2) esters. Calculations showed that the most stable conformation for C1 and C2 molecules is a distorted cone 2 (DC2) with the same ester group orientation. Thiacalixarene molecules' cavities shrink when aromatic ester groups replace aliphatic ester groups. The replacement also leads to changes in ionization energy, electron affinity, chemical potential, softness, electrophilicity index, and dipole moment.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Physical
Wenxue Wang, Xing Qin, Jiajia Ai, Xuan Liu, Yanli Liu, Xiaoxuan Li, Jianbin Zhang, Zhaojun Wu
Summary: This study systematically investigated the density, viscosity, and activation thermodynamics of ion-like liquids, and demonstrated the existence of hydrogen bonding between 1,3-PDO and EDA. Additionally, ion-like interactions and van der Waals effects were found in ion-like liquids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
I. Yu. Skvortsov, A. Ya. Malkin, M. S. Kuzin, G. N. Bondarenko, P. S. Gerasimenko, E. A. Litmanovich
Summary: In this study, the rheological properties of polyacrylonitrile (PAN) solutions in seven solvents were examined, and it was found that the nature of the solvents significantly affected the viscosity and gelation tendency of high polymer concentration solutions. By conducting detailed infrared spectroscopy analysis, it was discovered that the presence of water in the solvents led to the formation of solvent-water associates, which influenced the solubility of PAN and its gelation tendency. The experimental results and correlations obtained provided insights for selecting suitable solvents for PAN solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Liming Chai, Yuting Wang, Xiaoyu Wang, Enna Wang, Wenjie Zhai, Kai Ma, Jianbin Zhang
Summary: This study measured the density and viscosity values of binary mixtures of n-propanol/isopropanol and ethylenediamine and studied their excess properties and intermolecular interactions. The results confirmed the existence of intermolecular hydrogen bonds in the mixtures and identified the form of these hydrogen bonds as -OH...NH2-. The study also investigated the CO2 uptake rate of the mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Wei Zhao, Tingting Sun, Yiwei Zheng, Qihao Zhang, Aibin Huang, Lianjun Wang, Wan Jiang
Summary: The development of ionic thermoelectric materials is of great interest for efficient heat-to-electricity conversion. A novel ionogel consisting of polyethylene oxide, polyethylene oxide-polypropylene oxide-polyethylene oxide, and 1-ethyl-3-methylimidazolium acetate was reported. The ionogel exhibited excellent properties including high Seebeck coefficient, good ionic conductivity, superior stretchability, and high stability.
Article
Spectroscopy
Arti Yadav, Rajni Chaudhary, Ashok Singh Bahota, Preeti Prajapati, Jaya Pandey, Aditya Narayan, Poonam Tandon, Venu R. Vangala
Summary: This study investigates the structural, vibrational, and chemical properties of Hydrochlorothiazide (HCTZ) using computational methods and experimental techniques. The formation of hydrogen bonds and the chemical reactivity of HCTZ were analyzed. The findings contribute to a better understanding of the pharmacological effects of HCTZ.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Wen-jun Hu, Rui-jun Gou, Shu-hai Zhang, Yang Liu, Feng-qin Shang, Ya-hong Chen, Hui Bai
Summary: The intermolecular interactions between the insensitive explosives NTO and LLM-105 in the TNT-based melt cast explosive were theoretically investigated. The results show that the intermolecular interactions are dominated by N-H...O type hydrogen bonds, and the strongest hydrogen bonds are between the hydrogen atom (H6) in NTO and the oxygen atom (O13) in LLM-105. The structure with the strongest intermolecular hydrogen bond strength is the most stable.
Article
Optics
Qiong Gao, Xining Yang, Shuangcheng Li, S. Wageh, Omar A. Al-Hartomy, Abdullah G. Al-Sehemi, Linjun Li, Xinzhi Ma, Han Zhang
Summary: This paper investigates the application of PZT perovskite material in solid UPL. The experimental results demonstrate that PZT has unique structural features, which enable UPL to achieve narrow pulse width, high peak power, and a higher quality factor. Therefore, PZT can be an ideal SA material in solid UPL.
OPTICS AND LASER TECHNOLOGY
(2023)
Article
Chemistry, Physical
Salma Aman, Naseeb Ahmad, Sumaira Manzoor, Meznah M. Alanazi, Shaimaa A. M. Abdelmohsen, Rabia Yasmin Khosa, Abdullah G. Al-Sehemi, Ruimao Hua, Huda A. Alzahrani, Adeel Hussain Chughtai
Summary: A simple and basic procedure was applied to fabricate Cu-substituted ZnMn2O4/rGO spinel nanosized composite, which showed excellent electrocatalytic efficiency for OER. The composite exhibited low overpotential, low onset potential, small Tafel slope, high electrochemical surface area, electron transfer coefficient and exceptional stability, making it a promising material for energy generation and other fields.
CATALYSIS SURVEYS FROM ASIA
(2023)
Article
Materials Science, Ceramics
Muhammad Zeshan, Mahmood Ali, Meznah M. Alanazi, ShaimaaA. M. Abdelmohsen, Rabia Yasmin Khosa, Abdullah G. Al-Sehemi, Mohd Zahid Ansari, Roaa A. Tayeb, Hafiz Muhammad Tahir Farid, Mohammed M. Rahman
Summary: High-frequency nanocomposites, consisting of ferrite and a polyaniline matrix, have become the focus of electronic and telecommunication technologies. The addition of spinel ferrite to the nanocomposites through sol-gel technique and in-situ synthesis improved their crystallite size and reduced the dielectric constants and dielectric loss. The composite materials also exhibited ferromagnetic characteristics and enhanced resistivity and activation energies.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Multidisciplinary
Santosh Kumar, Shabbir Muhammad, Abdullah G. Al-Sehemi, Saleh S. Alarfaji, Jay Singh, H. Algarni, Joonseok Koh
Summary: Computational and experimental techniques were used to synthesize and characterize naphthalimide Bis-Schiff bases (5a) and (5b). The properties of the synthesized compounds were successfully characterized using UV-visible, fluorescence, FT-IR, and H-1 NMR spectroscopies. Additionally, quantum chemical studies were performed to investigate their molecular structures and NLO response properties. The results suggest that Bis-Schiff bases hold promise for use in electronic, optoelectronic devices, and biosensors.
Article
Engineering, Electrical & Electronic
F. F. Alharbi, Syeda Rabia Ejaz, Abdullah G. G. Al-Sehemi, Muhammad Suleman Waheed, Muhammd Noman Saeed, Hafiz Muhammad Tahir Farid
Summary: The release of noxious organic pollutant from the textile industry poses a severe hazard to living organisms and aquatic components. While the aluminate spinel family serves as a potent photocatalyst for mineralizing organic dyes under visible light, their efficiency can be improved by composite strategies with carbon-based materials. In this study, a CoAl2O4/rGO nanocomposite was synthesized using the hydrothermal method and characterized using various analytical tools. The nanocomposite exhibited a significantly higher photocatalytic efficiency of 97.16% compared to CoAl2O4 (77.51%) and rGO (88.01%). The enhanced photomineralization is attributed to the reduced electron-hole recombination and the large interfacial area of the rGO nanosheet.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Materials Science, Ceramics
Salma Aman, Meznah M. Alanazi, Shaimaa A. M. Abdelmohsen, Abdul Ghafoor Abid, Rabia Yasmin Khosa, Sumaira Manzoor, Mehar Un Nisa, Abdullah G. Al-Sehemi, Hafiz Muhammad Tahir Farid
Summary: This study designed and synthesized crystalline perovskite DyNiO3, which was characterized for its structural, morphological, and textural characteristics. The results showed that DyNiO3 exhibited low overpotential, low Tafel slope, and high durability. This research enhances the function of perovskite oxides as catalysts and can be applied to improving OER electrocatalysts and other energy applications in the future.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Analytical
Abdullah Al-Sehemi, Ahmed Al-Ghamdi, Nikolay Dishovsky, Nikolay Atanasov, Gabriela Atanasova
Summary: A flexible miniature antenna for body-worn devices has been developed to ensure flexibility and comfort when in contact with the human body. Using the quadratic Koch curve, the antenna achieved a maximum telemetry range of over 80 mm for in-body communications and over 2 m for off-body communications. With its compact dimensions and low manufacturing price, the proposed antenna is an ideal candidate for health telemetry applications.
Article
Multidisciplinary Sciences
R. Sravanthi, S. Mahalakshmi, V. Vetrivelan, Ahmad Irfan, S. Muthu
Summary: The interactions of Methyl nicotinate with copper selenide and zinc selenide clusters were examined using the DFT B3LYP-LAND2DZ technique. Reactive sites were determined using ESP maps and Fukui data. Energy variations between HOMO and LUMO were utilized for calculating various energy parameters. The topology of the molecule was investigated using Atoms in Molecules and ELF maps. The existence of non-covalent zones in the molecule was determined using the Interaction Region Indicator. Theoretical determination of electronic transition and properties was obtained through UV-Vis spectrum and DOS graphs. The adsorption of copper selenide and zinc selenide clusters on Methyl nicotinate was explored using adsorption energy and theoretical SERS spectra. Pharmacological investigations confirmed the non-toxicity of the compound. The compound's antiviral efficacy against HIV and Omicron was demonstrated through protein-ligand docking.
Article
Chemistry, Inorganic & Nuclear
Zeesham Abbas, Adeela Naz, Sajjad Hussain, Shabbir Muhammad, H. Algarni, Ahsan Ali, Jongwan Jung
Summary: Three newly designed pyrochlore oxides (Eu2Tm2O7 with Tm = Hf, Sn, Zr) are analyzed for their magnetic, optical, and electronic properties using ab-initio calculations. The compounds are considered direct bandgap materials with a slight difference in band heights at the Gamma- and M-point. Bandgap engineering can be achieved by replacing Hf with Sn and Zr. The compounds exhibit significant magnetic moments, predominantly from Eu-atoms, and show absorption of photons in the ultraviolet (UV) region.
Article
Chemistry, Physical
Ghulam Mustafa, Prashun Ghosh Roy, Shuiqin Zhou, Ahmad Irfan, Aijaz Rasool Chaudhry, Robina Begum, Zahoor H. Farooqi
Summary: Silver nanoparticles were successfully loaded into P(NIPAHEMA) microgels using in situ reduction method. The presence of silver nanoparticles in the microgels was confirmed through various characterization techniques. The composite microparticles showed core-shell morphology, and the silver nanoparticles were mainly found in the shell region, resulting in high catalytic activity towards the reduction of p-nitrophenol.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Amina Rafique, Shabbir Muhammad, Javed Iqbal, Abdullah G. Al-Sehemi, Mohammad Y. Alshahrani, Khurshid Ayub, Mazhar Amjad Gilani
Summary: In this study, a hybrid computational approach was used to explore the molecular electronic structures, bioactivity, and therapeutic potential of piperidine compounds against SARS-CoV-2. The results show that the designed compounds have stable and reactive properties. Molecular docking and dynamic simulations indicate that the complexes have adequate stability and flexibility. The computed net binding free energy suggests that the designed compounds could be potential therapeutic drugs against Mpro of SARS-CoV-2.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Ahmad Irfan, Mohamed Hussien, Aijaz Rasool Chaudhry, Muhammad Abdul Qayyum, Abdullah G. Al-Sehemi, S. Selvakumari, S. Muthu
Summary: The ground state geometries of oxazole compounds were optimized using Density functional theory, and compared with X-ray crystallographic information. The charge transport nature, wave functional properties, optical and electronic properties of the oxazoles were explored. The computed geometric parameters are in agreement with experimental data, and intra-molecular charge transfer was observed in the studied compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Gunasekaran Arunkumar, Periyappan Nantheeswaran, Mariappan Mariappan, Ravi Kanth Kamlekar, Mehboobali Pannipara, Abdullah G. Al-Sehemi, Savarimuthu Philip Anthony
Summary: Metal organic framework (MOF) based electrocatalysts, such as cobalt-terephthalic acid (CoTPA) MOFs, have been widely studied due to their customizable structure, functionality, and porosity. In this work, microcrystalline CoTPA MOFs particles were synthesized with different organic amines, leading to variations in morphology, surface area, and pore diameter. XPS analysis revealed the presence of Co2+ and Co3+ in the MOFs, and all four MOFs demonstrated excellent electrocatalytic oxygen evolution reaction (OER) activity in alkaline medium. Notably, CoTPA-D exhibited the highest OER activity, attributed to its faster reaction kinetics and availability of more active sites. Post-catalytic analysis indicated the conversion of CoMOFs into CoOOH during electrocatalysis, resulting in enhanced OER reaction. The findings of this study highlight the importance of structure design and functionality control in MOF-based electrocatalysts.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Pandi Muthukumar, Gunasekaran Arunkumar, Mehboobali Pannipara, Abdullah G. Al-Sehemi, Dohyun Moon, Savarimuthu Philip Anthony
Summary: In this study, copper complexes with different structures were synthesized and their oxygen evolution reaction (OER) activity in alkaline medium was investigated. It was found that the bimetallic copper complex CuPz-H2O center dot H2O with lattice water and shorter intermetallic spacing showed strong OER activity. The bimetallic copper complex CuPz-H2O without lattice water and the bimetallic complex CuBipy-H2O center dot H2O with increased intermetallic spacing exhibited relatively lower OER activity. These findings provide insights for designing efficient electrocatalysts based on metal coordination compounds.
Article
Chemistry, Multidisciplinary
Sasikala Ravi, P. R. Nithiasri, Subramanian Karthikeyan, Mehboobali Pannipara, Abdullah G. Al-Sehemi, Dohyun Moon, Savarimuthu Philip Anthony
Summary: Carbazole-based, p-conjugated donor-acceptor fluorophores were synthesized by integrating imidazole/thiazole units. The impact of structural changes on fluorescence properties was investigated. Carbazole integrated with imidazole (Cz-I) and carbazole integrated with thiazole (Cz-T) showed strong fluorescence in solution and solid-state. Cz-I exhibited a blue-shifted emission in solution, while Cz-T showed deep-blue emission in the solid-state. Cz-T demonstrated significant fluorescence switching in the presence of organic solvents and a low percentage of water.