Article
Chemistry, Physical
H. Marshan Robert, D. Usha, M. Amalanathan, R. Racil Jeya Geetha, M. Sony Michael Mary
Summary: A detailed spectroscopic study was conducted on the structural behavior of the C-nitro compound 4-nitrobenzohydrazide (4NBH), utilizing FT-IR, FT-Raman, UV-visible, and NMR techniques. The molecular structure was optimized and normal coordinate analysis performed to assign vibrational spectra comprehensively. Natural bond orbital analysis explained stability and hydrogen bonding within the molecule, while UV-Vis spectrum and TD-DFT method were used to calculate electronic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
M. Latha Beatrice, S. Mary Delphine, M. Amalanathan, M. Sony Michael Mary, H. Marshan Robert, K. Thibi Mol
Summary: The study examines the Methyl 4-methoxybenzoate (M4MB) molecule through experimental and theoretical spectroscopic investigations, aiming to identify its structural and biological properties. Experimental FT-IR and FT-Raman spectra, UV-Vis spectrum, computational electronic properties, NMR spectra, NBO analysis, Fukui function, MEP analysis, RDG analysis, and docking studies provide insights into the reactivity, weak interactions, and chemical stability of the molecule. In-vitro analysis with fungal and bacterial pathogens further elucidates the biological aspects of the molecule.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
A. Saral, P. Sudha, S. Muthu, Ahmad Irfan
Summary: The title compound 5-isoquinolinesulfonic acid (5IQSA) is characterized using various spectroscopic techniques, and important parameters such as molecular geometry, vibrational frequencies, and infrared intensities are calculated using Density Functional Theory. The study also investigates the UV-Vis spectra, molecular dynamics, NLO behavior, and topological properties of the compound.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Sunil L. Dhonnar, Vishnu A. Adole, Rahul A. More, Nutan V. Sadgir, Bapu S. Jagdale, Thansing B. Pawar, Mohamed I. Elzagheid, Lydia Rhyman, Ponnadurai Ramasami
Summary: This study synthesized and analyzed two novel oxadiazole derivatives using experimental and computational methods, and investigated their spectra, structural parameters, charge transfer, and reactivity. The experimental results showed that these compounds exhibited moderate antibacterial and antifungal activity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Tevfik Raci Sertbakan, Fatmanur Ozcelik
Summary: This work investigates the properties of 2,6-dibromonaphthalene molecule using quantum chemical calculations. The most stable conformation, vibrational frequencies, and chemical shifts were determined and compared with experimental data. The analysis of charge transfer and electronic energy levels reveals the molecular structure and properties. Additionally, UV/Visible spectroscopy was employed to study the electronic transitions of the molecule.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Ranjan Sutradhar, Sumana Gop, Sumana Chakraborty, Tripurari Prasad Sinha
Summary: This study utilized density functional theory to investigate the chemical behavior of six biologically important A-T base pairs, revealing that the A*T* base pair has the highest binding energy and structural changes affect electronic transition states and reactivity.
Article
Spectroscopy
D. Pankin, A. Povolotckaia, E. Borisov, M. Belyakov, S. Borzenko, A. Gulyaev, M. Moskovskiy
Summary: The structure and rotational conformers of the rubrofusarin molecule were investigated using DFT approach. It was found that stable molecules have a group symmetry close to Cs. The rotation of the methoxy group had the smallest potential barrier. The modelling of vibrational spectra and electronic singlet transition were carried out, showing a small shift in absorption bands wavelength for the methoxy group rotation conformer and a larger shift for the tautomer.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Multidisciplinary Sciences
Shivaraj B. Radder, Raveendra Melavanki, Sudhir M. Hiremath, Raviraj Kusanur, Seema S. Khemalapure, S. Christopher Jeyaseelan
Summary: In this study, spectroscopic analysis was conducted on the synthesized molecule using both experimental and theoretical methods such as FT-IR, FT-Raman, UV-Vis and NMR. Theoretical computations were performed using the DFT method and various analytical techniques to understand the nature and inhibition potency of the molecule.
Article
Chemistry, Physical
Anshu Gautam, Poonam Rawat, R. N. Singh, Norma Rosario Flores Holguin
Summary: The purpose of this study was to investigate the in-vitro anticancer activity, chemical reactivity, and non-linear optical properties of newly synthesized and characterized dipyrromethane derivatives containing the hydrazide-hydrazone linkage. The synthesized compounds were well characterized using modern spectroscopic techniques, and the calculations revealed their suitability for non-linear optical response. Additionally, these compounds exhibited moderate to very high anti-cancer activity against HL-60 and HCT-116 cell lines.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Debora H. Almeida de Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, Emanuel P. Magalhaes, Ramon R. P. P. Bezerra de Menezes, TiagoL. Sampaio, Alice M. C. Martins, Paulo N. Bandeira, Marcia M. Marinho, Emmanuel S. Marinho, Antonio C. H. Barreto, Pedro de Lima-Neto, Gilberto D. Saraiva, Kirley M. Canuto, Helcio S. dos Santos, Alexandre M. R. Teixeira, Nagila M. P. Silva Ricardo
Summary: The study investigated the inhibitory effects of the chalcone BNZTHP against T. cruzi, demonstrating higher activity on trypomastigote forms and a more powerful inhibitory effect compared to benznidazole. Molecular docking studies indicated good affinity of the compound towards key enzymes in T. cruzi, making it a promising candidate for Chagas disease treatment development.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Optics
Meryem Evecen, Hasan Tanak, Aysen Alaman Agar, Seher Meral, Namik Ozdemir
Summary: In this study, a novel Schiff base compound has been synthesized and characterized by various techniques. The experimental and theoretical results suggest that the compound is a promising candidate for NLO material.
Article
Environmental Sciences
Joanna Nackiewicz, Lukasz Kolodziej, Anna Poliwoda, Malgorzata A. Broda
Summary: This research investigates the influence of catalytic activity of iron(II) octacarboxyphthalocyanines (FePcOC) on the transformation of diclofenac (DCF), a popular anti-inflammatory analgesic, showing that diclofenac undergoes a transformation in the presence of monomeric form of iron octacarboxyphthalocyanine and hydroxyl radicals, causing distinct changes in the UV-Vis absorption spectrum. The study also confirmed the experimental data using TD-DFT calculations.
Article
Chemistry, Applied
Lenin J. Diaz Soto, Marco Antonio Chaer Nascimento
Summary: The stability and adsorption capacity of Pd, PdO, and Pd3 species on different crystallographic sites in protonated and deprotonated MOR zeolite were investigated using DFT. The results showed that the Al-Al distance influenced the stability of these species. Experimental conditions played a crucial role in determining the Pd speciation.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Shimaa Abdel Halim, Magdy A. Ibrahim
Summary: In this study, a novel compound (2, MOFCA) was synthesized and characterized using experimental and theoretical methods. The research focused on structural stability, spectroscopic analysis, absorption energies, and electronic transitions of the compound.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Medicinal
Vera Deneva, Sofia Slavova, Alina Kumanova, Nikolay Vassilev, Daniela Nedeltcheva-Antonova, Luidmil Antonov
Summary: The tautomeric properties of favipiravir were experimentally investigated for the first time using molecular spectroscopy and DFT quantum-chemical calculations. The enol tautomer was found to be more stable in most organic solvents, while the keto form was favored in the presence of water. Addition of alkaline-earth-metal ions resulted in simultaneous deprotonation and complexation, forming 2:1 ligand:metal complexes. Theoretical simulations showed that the metal ion is captured between the carbonyl groups due to the size-fit effect.
Article
Chemistry, Physical
C. S. Chidan Kumar, Ching Kheng Quah, V. Balachandran, Hoong-Kun Fun, A. M. Asiri, Siddegowda Chandraju, Mehmet Karabacak
JOURNAL OF MOLECULAR STRUCTURE
(2016)
Article
Spectroscopy
M. Kurt, E. Babur Sas, M. Can, S. Okur, S. Icli, S. Demic, M. Karabacak, T. Jayavarthanan, N. Sundaraganesan
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2016)
Article
Spectroscopy
Mehmet Karabacak, Zuhre Calisir, Mustafa Kurt, Etem Kose, Ahmet Atac
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2016)
Article
Chemistry, Physical
D. Ramarajan, K. Tamilarasan, S. Sudha
JOURNAL OF MOLECULAR STRUCTURE
(2017)
Article
Chemistry, Physical
Ruchi Srivastava, Fatmah A. M. Al-Omary, Ali A. El-Emam, Shilendra K. Pathak, M. Karabacak, Vijay Narayan, Satish Chand, Onkar Prasad, Leena Sinha
JOURNAL OF MOLECULAR STRUCTURE
(2017)
Article
Chemistry, Physical
N. Issaoui, H. Ghalla, F. Bardak, M. Karabacak, N. Aouled Dlala, H. T. Flakus, B. Oujia
JOURNAL OF MOLECULAR STRUCTURE
(2017)
Article
Chemistry, Physical
D. Ramarajan, K. Tamilarasan, D. Milenkovic, Z. Markovic, S. Sudha, P. Subhapriya
JOURNAL OF MOLECULAR STRUCTURE
(2019)
Article
Chemistry, Physical
D. Ramarajan, K. Tamilarasan, Ziko Milanovic, Dejan Milenkovic, Zoran Markovic, S. Sudha, E. Kavitha
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Physical
Dejan Milenkovic, Edina Avdovic, Dusan Dimic, S. Sudha, D. Ramarajan, Ziko Milanovic, Srecko Trifunovic, Zoran S. Markovic
JOURNAL OF MOLECULAR STRUCTURE
(2020)
Article
Chemistry, Physical
D. Shobana, S. Sudha, D. Ramarajan, D. Dimic
Summary: The study focused on the crystal structure, bond distances, angles, intermolecular interactions, and optical properties of (E)-N '-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide (3E4H4FB) single crystal. Various theoretical and analytical methods were used to comprehensively investigate the crystal, and its ecotoxicity impact was also assessed in the ecological environment.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
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
Optics
N. Latha, S. Sudha, D. Ramarajan, Barathi Diravidamani
Summary: A new Schiff base third-order nonlinear optical material BBFBH was synthesized and characterized using various chemical analysis techniques, studying its absorption properties suitable for optical activity and revealing its potential and compatibility in optical limiting applications through Z-scan investigations.
Article
Chemistry, Physical
Eswaran Kavitha, Devarajan Ramarajan, Aleksandra Rakic, Dusan Dimic, Shanmugam Sudha, Putta Narasimhan Nirmala
Summary: Schiff bases and hydrazides are compounds with important biological activities, and in this study, (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide (DBP) was synthesized and characterized. The study utilized various techniques and methods to optimize the structure of DBP, analyze its interactions, and assign its spectroscopic peaks. The study also demonstrated that DBP can be used as a nonlinear optical material.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
P. Jeeva, S. Sudha, A. Rakic, D. Dimic, D. Ramarajan, D. Barathi
Summary: This article presents the structural and spectroscopic analysis of a specific compound using various analytical methods. The chosen theoretical level demonstrated good applicability and the compound showed inhibitory activity towards cartilage proteins. The synthesized enaminone derivative exhibited low toxicity towards aquatic organisms, suggesting its high potential for further development.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Devarajan Ramarajan, Jelena Dorovic Jovanovic, Zoran Markovic, Dusan Dimic, Shanmugam Sudha
Summary: In this study, optimization, spectral prediction, reactivity, and molecular docking of 3-aminocyclohexa-2,6-diene-1-sulfonic acid were performed. The results indicate the possible use of cyclohexadienes as uPa inhibitors.
JOURNAL OF CHEMICAL SCIENCES
(2022)
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)