Article
Spectroscopy
Oval Yadav, Mursaleem Ansari, Azaj Ansari
Summary: Research on bridged dinuclear metal complexes plays a significant role in understanding the structure and mechanism of enzymes. This study presents the first density functional theory (DFT) investigation of bridged non-heme metal complexes based on the N-Et-HPTB ligand system. The spectroscopic and molecular-level analysis provides insights into the structural and electronic properties of these complexes.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Biochemistry & Molecular Biology
Mukhtar Ahmed, Manoj Kumar Gupta, Azaj Ansari
Summary: In this study, a coordination polymer-derived complex was theoretically explored using DFT/TDDFT to understand the structural and electronic transitions of different pyridyl-based ligands. The results showed that a complex with pyridine-4-carboxamide as a ligand exhibited higher reactivity and light harvesting efficiency.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Inorganic & Nuclear
Mona Sunaydih Alsaeedi
Summary: The electronic structure, absorption properties, phosphorescence quantum efficiency and emission spectra of a series of iridium (III) complexes containing phenyltriazole-type cyclometallated ligands were studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The results showed that the theoretical calculations can accurately predict the electronic and photophysical properties of the complexes and can be used to guide the synthesis of new phosphorescent materials.
Article
Chemistry, Physical
Bao Wang, Jinxu Zhang, Yinru Wang, Xiaohong Shang, Deming Han
Summary: The electronic structure, frontier molecular orbitals, absorption spectra, and phosphorescence properties of five iridium(III) complexes with different ligands were studied, revealing that complex 3 has the best balance of charge transport among them and changing the main ligand can effectively adjust the phosphorescence properties.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Jeanet Conradie, Carl C. Wamser, Abhik Ghosh
Summary: A detailed TDDFT study was conducted on the effect of diprotonation on the UV-vis-NIR spectra of free-base tetraphenylporphyrin and tetrakis(p-aminophenyl)porphyrin. The study revealed that the redshift in the diprotonated forms can be explained by changes in molecular orbitals. Additionally, it was found that the hybrid B3LYP functional provided a better description of key spectral features compared to the pure OLYP functional.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Biochemical Research Methods
Abrar U. Hassan, Sajjad H. Sumrra
Summary: This study investigated the molecular structures and spectral properties of newly designed dyes using density functional theory and time dependent DFT, revealing a red shift phenomenon with increasing solvent polarity. In UV-visible spectral analysis, the B3LYP functional and 6-31G + (d, p) basis set showed unexpected coherence with experimental values.
JOURNAL OF FLUORESCENCE
(2022)
Article
Chemistry, Physical
Reza Medi Saputra, Canpu Yang, Dongpeng Zhao, Xin Zheng, Yuanzuo Li
Summary: The theoretical investigation of four organic dyes in dye-sensitized solar cells suggests that the AP27 molecule with CPDT-bridge and BTZ auxiliary acceptor has better photoelectric properties, offering a promising design for improving the PCE of DSSC.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Alioui Abdelaaziz, Si Mohamed Bouzzine, Mohamed Hamidi, Reda M. El-Shishtawy
Summary: Six new organic (D-pi-A) dyes based on triazatruxene were designed and studied by modifying the pi linkers groups and the anchor unit. Their structural, electronic, and photovoltaic properties were characterized using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The dyes with C(CH3)2 and Si(CH3)2 groups exhibited the best performance, showing lower band gap, higher light capture efficiency, and significant intramolecular charge transfer compared to the reference dye (R).
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Oval Yadav, Mursaleem Ansari, Azaj Ansari
Summary: This study utilized computational methods to analyze the molecular structures, spin states, electrostatic potentials, and reactivity behavior of six diverse Fe-TPA complexes. The observed variations and correlations in properties were attributed to the diverse ligand substituents in the Fe-TPA skeleton. The computed results were found to be in good agreement with experimental data.
STRUCTURAL CHEMISTRY
(2021)
Article
Engineering, Environmental
Tong Li, Xinao Li, Wei He, Wenwen Gu, Yu Li
Summary: This study aims to design environmentally friendly and high-performance substitutes for Azo Dyes. Through evaluating the molar extinction coefficient and color fastness of 27 substitutes, a potential substitute was screened out. The study also revealed the synthetic possibility and characteristic enhancement mechanism of various substitutes.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Applied
Xiongfei He, Shensong Zhang, Shuang Qi, Pan Xu, Bin Dong, Bo Song
Summary: Excimer emission with significant Stokes shift is considered an ideal candidate for constructing artificial light-harvesting systems. This study achieved enhanced excimer emission through electrostatic assembly of polyanionic PSS with cationic bolaamphiphile containing pyrene. The formed assembly acted as an energy donor and achieved high energy conversion efficiency and antenna effect.
Review
Biochemistry & Molecular Biology
Heiko Lokstein, Gernot Renger, Jan P. Goetze
Summary: Chlorophylls, bacteriochlorophylls, and carotenoids are important pigments in photosynthetic organisms, playing a crucial role in light-harvesting and energy transformation. Recent research has made significant progress in understanding the structures and functions of light-harvesting complexes, reaction centers, and photosystems, highlighting the importance of these complexes in adapting to environmental conditions and regulating energy processes. The structural diversity in photosynthetic antenna designs is becoming increasingly apparent, with light-harvesting complexes commonly forming trimeric structures.
Article
Chemistry, Physical
Linguo Lu, Shansheng Yu, Hongwei Tian
Summary: Pentlandite ((Fe, Ni)(9)S-8) is a promising transition-metal catalyst for the hydrogen evolution reaction, but the long activation process and facet-dependent hydrogen evolution activity are not fully understood. Density functional theory calculations reveal that small metal cubes play a crucial role in surface stability and the linking sites between them act as the main catalytic active sites for hydrogen evolution.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Bo Zhu, Yanwei Wu, Zeyi Zhou, Wenjie Zheng, Yuchen Hu, Yongfei Ji, Lingyao Kong, Rui Zhang
Summary: In this work, large electronic tuning on a WSe2 monolayer is achieved by using different facets of a Au-foil substrate, forming in-plane p-n junctions with remarkable built-in electric fields. This facet-dependent tuning effect is directly visualized by scanning tunneling microscopy and differential conductance spectroscopy. The atomic arrangement of the Au facet effectively changes the interfacial coupling and charge transfer, resulting in different magnitudes of charge doping in WSe2.
Article
Spectroscopy
Man Li, Xiping Zhu, Jiaman Peng, Shaohui Zheng
Summary: This article utilizes density functional theory (DFT) and time-dependent density functional theory (TDDFT) to study a series of quinquethiophene compounds functionalized with S,S-dioxide and side alkyl chains. It successfully reproduces the experimental UV-Vis absorption and fluorescence emission spectra and provides insight into the effects of sulfur di-oxidation and side chain engineering on the absorption and fluorescence of oligothiophene.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Biochemistry & Molecular Biology
M. Naqi Ahamad, Khushboo Iman, Md Kausar Raza, Manjeet Kumar, Azaj Ansari, Musheer Ahmad, M. Shahid
BIOORGANIC CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Raghaba Sahu, Ranjan K. Mohapatra, Saud I. Al-Resayes, Debadutta Das, Pankaj K. Parhi, Shakilur Rahman, Lucia Pintilie, Manjeet Kumar, Mohammad Azam, Azaj Ansari
Summary: This study explores a novel synthesis route for crinipellin and investigates its pharmacological effects, suggesting the potential of these compounds as therapeutic agents for various diseases.
JOURNAL OF SAUDI CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Mohammad Azam, Prakash Kumar Sahoo, Ranjan K. Mohapatra, Manjeet Kumar, Azaj Ansari, Il Soo Moon, Arunabhiram Chutia, Saud Al-Resayes, Susanta Kumar Biswal
Summary: A novel phenoxo-bridged zinc complex was reported and characterized by various analyses, revealing its unique molecular structure and fluorescence properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Pharmacology & Pharmacy
Oval Yadav, Manjeet Kumar, Himanshi Mittal, Kiran Yadav, Veronique Seidel, Azaj Ansari
Summary: This study presents a detailed DFT investigation on five α-aminophosphonate ligated mononuclear/dinuclear Cu-II complexes, revealing their electronic structures, spin densities, reactivity behavior, and molecular docking results against SARS-CoV-2 protein targets. The mononuclear species exhibited higher binding affinity compared to the dinuclear species, with species I showing the highest affinity with the SARS-CoV-2 Omicron protease.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Chemistry, Applied
Kalu Ram Bajya, Manjeet Kumar, Azaj Ansari, Sermadurai Selvakumar
Summary: Readily available, sterically, and electronically tunable sulfonamides have been developed as effective photoinduced hydrogen atom transfer (HAT) catalysts for selective Si-H functionalizations and hydrogermylation of activated alkenes. N-centered radicals, generated by photoredox catalyzed single-electron oxidation of sulfonamides, serve as key intermediates for silyl and germyl radical generation, enabling the synthesis of organosilicon and organogermanium compounds.
ADVANCED SYNTHESIS & CATALYSIS
(2023)
Article
Chemistry, Physical
Rehab Kadhim Al-Shemary, Ranjan K. Mohapatra, Manjeet Kumar, Ashish K. Sarangi, Mohammad Azam, Hardeep Singh Tuli, Azaj Ansari, Pranab K. Mohapatra, Kuldeep Dhama
Summary: A novel Schiff base ligand, HDMPM, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions were synthesized and characterized. The Zn(II) complex exhibited significant activity in inhibiting the growth of HepG2, MCF7, A549, and HCT116 cell lines.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Manjeet Kumar, Manoj Kumar Gupta, Masood Ahmad Rizvi, Azaj Ansari
Summary: Density functional theory is used to study the ligand effect on the redox potential of metal ion coordination with three NN bidentate ligands. The stability of the species [M(bpy/phen)(3)](2+/3+) is discussed, with M2+ ions found to be more stabilized with bpy ligands and M3+ ions more stable with phen ligands. The electronic structure and geometrical study reveal the electronic configurations of the metal ions in different spin states, and the HOMO-LUMO analysis shows that M3+ ion coordinated species have a larger energy gap compared to M2+ ion coordinated species. Additionally, the redox potential and optimized structural parameters of the species show a close relationship, and the computed structural parameters are in good agreement with experimental data.
STRUCTURAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Manjeet Kumar, Anagha Kizhake Talakkal, Ranjan K. Mohapatra, Azaj Ansari
Summary: In this study, the structures and photophysical properties of BN3 ring and open-chain systems were investigated using theoretical calculations. The results showed that BN3 ring systems have potential applications in optoelectronic materials, as they exhibit enhanced absorption and light harvesting efficiency compared to open-chain systems.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Inorganic & Nuclear
Mohammad R. Azam, Soumya. R. K. Barik, Pranab. K. Mohapatra, Manjeet Kumar, Azaj K. Ansari, Ranjan. K. Mohapatra, Agata I. Trzesowska-Kruszynska, Saud. Al-Resayes
Summary: A novel binuclear salen-Zn(II) complex with distorted tetragonal pyramidal and tetrahedral geometries has been structurally investigated using single-crystal X-ray crystallography. The complex has been further studied using theoretical methods and Hirschfeld surface analysis. Molecular docking analysis against SARS-CoV-2 S-Delta and Omicron variants showed that the Omicron variation had a higher energy for stabilization.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Farhat Vakil, M. Shahwaz Ahmad, Manjeet Kumar, Azaj Ansari, M. Shahid, Musheer Ahmad
Summary: Metal-organic frameworks (MOFs), specifically FV-1, demonstrate high iodine adsorption capacity in both vapor and solution phases with excellent recyclability. Additionally, FV-1 can effectively adsorb and separate cationic dyes. This research is of great importance for environmental protection and resource recovery.
Article
Chemistry, Inorganic & Nuclear
S. Kadhiravan, Mohammad Azam, Manjeet Kumar, Azaj Ansari, Ranjan K. Mohapatra, Saud I. Al-Resayes, Yathreb Oueslati, Mahboob Alam, K. Rajkumar, G. Senthilkumar
Summary: A novel Cu(II) complex, [(Cu)3(Saly)3], has been synthesized and characterized by various physiochemical methods. Crystallography analysis revealed its orthorhombic crystal structure with specific parameters. The complex exhibited strong antimicrobial activity and showed potential for binding with target proteins, as demonstrated by molecular docking simulations.
Article
Chemistry, Inorganic & Nuclear
Manjeet Monika, Manjeet Kumar, Arup Sarkar, Manoj Kumar Gupta, Azaj Ansari
Summary: This theoretical study on metal-oxo species of transition metals reveals that late transition metals have higher barriers and less stability in forming metal-oxo species compared to early transition metals, which may be attributed to electronic repulsion and the influence of antibonding orbitals.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
I Mantasha, M. Shahid, Manjeet Kumar, Azaj Ansari, Muhammad Nadeem Akhtar, Murad A. AlDamen, You Song, Musheer Ahmad, Ishaat M. Khan
NEW JOURNAL OF CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
M. Naqi Ahamad, Manjeet Kumar, Azaj Ansari, I Mantasha, Musheer Ahmad, M. Shahid
NEW JOURNAL OF CHEMISTRY
(2019)
Article
Spectroscopy
Zh. E. Ozbekova, A. A. Abdyldaev, A. A. Kulmyrzaev
Summary: This study compared two drying methods for cow and yak muscles, finding that freeze drying caused less discoloration. Additionally, analysis of fluorescence spectra allowed for accurate prediction of chemical composition and color characteristics of the muscles.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Leo Mandic, Ivan Ljubic, Iva Dzeba
Summary: In this study, a combined experimental and computational approach was used to investigate the photoexcitation and photodegradation mechanisms of Doxazosin (DOX). The results provide valuable insights into the primary events following the photoexcitation of DOX and its potential applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiufeng Wang, Yao Jin, Wenhui Ai, Siqi Wang, Zhiqing Zhang, Ting Zhou, Fang Wang, Guodong Zhang
Summary: This study successfully synthesized near infrared fluorescence Ag2S quantum dots (QDs) and developed a dual-mode sensor for sulfide anion using the excellent oxidase-like characteristics of manganese dioxide (MnO2) nanosheets. The sensor showed a wider detection range, higher sensitivity, and shorter reaction time, making it suitable for highly selective detection of sulfide in different concentration ranges.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yafei Li, Yanming Ma, Chuantao Zheng, Di Yu, Lien Hu, Shuo Yang, Fang Song, Yadan Li, Shuanghai Liu, Zhanrui Zhang, Yu Zhang, Yiding Wang, Frank K. Tittel
Summary: To effectively monitor gas explosion and coal spontaneous combustion in coal mine, an intrinsically safe and explosion-proof dual-gas sensor system was developed for methane (CH4) and carbon monoxide (CO) measurement. The system achieved different measurement ranges using laser scanning and gas cells, and improved stability and accuracy through gas pre-treatment and temperature compensation algorithm.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Pei-Rong Chen, Li-Kang Chu
Summary: In this study, the hydrates of glyoxal were investigated using infrared absorption spectrometry. The results showed that at low concentrations, glyoxal mainly exists as monomeric dihydrate. These findings provide suitable detection windows for further research on the roles of glyoxal and its hydrates in atmospheric and aerosol chemistry, as well as the relevant reaction kinetics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Nichole O'Neill, Thamires A. Lima, Fabio Furlan Ferreira, Nicolas J. Alvarez, Reinhard Schweitzer-Stenner
Summary: This study determines the main fibril axis of GHG gel-forming fibrils using various techniques and compares the results with simulated data. The analysis suggests that the hydrophobic xz-surfaces of GHG fibrils could be a good target for the adsorption of hydrophobic drugs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Mengyuan Liu, Hanchuang Zhu, Yikun Fang, Caiyun Liu, Xinke Li, Xiaohui Zhang, Lixue Ma, Kun Wang, Miaohui Yu, Wenlong Sheng, Baocun Zhu
Summary: ABHS is an efficient fluorescent probe that can accurately and sensitively detect Al3+ with strong resistance to interference. It also demonstrates excellent detection and imaging capabilities in complex real samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Ahmed S. El-Shafie, Evana Rahman, Yasser Gadelhak, Rehab Mahmoud, Marwa El-Azary
Summary: The recycling of waste mandarin peels into biochar (MRBC) has been used as a high performance and cost-effective adsorbent for treating polluted wastewater effluents. Batch adsorption studies were conducted to analyze the adsorption competency of MRBC on two dyes, methylene blue (MB) and basic fuchsin (BF), either in individual solutions or binary combinations. The results showed that MRBC was capable of effectively removing a high percentage of both dyes. However, the adsorption capacity decreased when the dyes were combined. The cost estimation of MRBC production and wastewater treatment indicated that both were relatively low.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Anindita Bhatta, Jahnabi Upadhyaya, Dipak Chamlagai, Lincoln Dkhar, Pynskhemborlang T. Phanrang, Mohan Rao Kollipara, Sivaprasad Mitra
Summary: Derivatives of thiazole-pyrazole fused benzo-coumarin compounds were synthesized and their photophysical properties were investigated. The synthesized coumarin compounds showed potential as therapeutic agents for Alzheimer's disease, inhibiting acetylcholinesterase activity. The presence of human serum albumin was found to affect the inhibition activity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yongwei Duan, Quancheng Liu, Yiju Zhu, Qi Zhang, Xiaohui Duan, Hu Deng, Liping Shang
Summary: In this study, the phase transition of CL-20 was observed using terahertz spectroscopy, and quantum chemical calculations were employed to analyze the vibrations. The results indicated changes in the vibrations of CL-20 before and after phase transition.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yuefeng Gao, Sai Xu, Baojiu Chen
Summary: This study synthesized Cs2NaInCl6 nanocrystals co-doped with Sb3+ and Tb3+ ions as probes for copper ions detection in lubricating oil. The introduction of Sb3+ effectively reduced the band gap of the host material and enabled energy transfer pathway for Tb3+ emission. The doped Tb3+ ions resulted in the suppression of emission due to electron transfer. The Cs2NaInCl6: 2.5 %Sb3+, 40 %Tb3+ NCs exhibited superior sensitivity and selectivity for copper ions detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yu Liu, Yue Zhang, Changyao Liu, Ce Wang, Baocai Xu, Li Zhao
Summary: A highly sensitive detection platform for heparin was developed using a cationic fluorescent dye (cresyl violet acetate) as a fluorescence probe. The platform demonstrated high selectivity towards heparin and achieved detection in both HEPES solution and serum.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Lopamudra Roy, Nivedita Pan, Susmita Mondal, Ria Ghosh, Md. Nur Hasan, Neha Bhattacharyya, Soumendra Singh, Kallol Bhattacharyya, Arpita Chattopadhyay, Samir Kumar Pal
Summary: The study focuses on the interaction between reactive oxygen species (ROS) and a spectroscopic probe called Rose Bengal (RB), encapsulated in nanoscopic sodium dodecyl sulphate (SDS) micelles and entrapped in microscopic nylon 66 solid matrix. The research demonstrates efficient interaction between ROS and RB-SDS, and investigates the mechanism of hydroxyl radicals generation. Based on these findings, a prototype device utilizing RB embedded in a nylon thin film for quantification of ROS in extracellular fluids and food materials was developed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiaosong Sun, Qihao Cui, Wenyue Dong, Qian Duan, Teng Fei
Summary: Conjugated porous polymers (CPPs) are promising sensing materials and their application in aqueous media is limited. In this study, we synthesized CPPs with porous structure and prepared nanoparticles, enabling efficient photoluminescence sensing of nitroaromatic explosives in aqueous phase.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Maria Cristina Caggiani, Germana Barone, Paolo Mazzoleni
Summary: Raman spectroscopy is commonly used for studying glassy materials in cultural heritage, but it is more difficult to interpret the spectra and apply the technique with portable instruments. In contrast, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) can be used in archaeometric investigations as it is portable and non-invasive. However, there is limited application of this technique to historical glasses. This exploratory work demonstrates the potential of DRIFTS, in combination with portable X-ray Fluorescence (pXRF) and EDS microanalyses, for studying the composition and alteration of glass samples in cultural heritage.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)