Article
Chemistry, Physical
S. Janani, Hemamalini Rajagopal, S. Muthu, S. Aayisha, M. Raja
Summary: In this study, spectroscopic investigations were used to characterize 1-Benzyl-4-(N-Boc-amino)piperidine, and its molecular structure, vibrational frequencies, conformational preferences were studied using Density Functional Theory. The compound's anticancer activity and performance on different protein targets were also investigated, along with other properties such as HOMO-LUMO bandgap energy and electron excitation analysis.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
A. Jeelani, S. Muthu, B. Narayana
Summary: The study presented an integrated experimental and theoretical investigation on the molecular structure and FT-IR, FT-Raman, NMR spectra of the title compound using Density Functional Theory (DFT) approach. The correlation between experimental and calculated data was satisfactory, with additional calculations on stabilization energy, Hyperconjugation, and reactive sites within the molecule. Nonlinear optical effects, hyperpolarizability, molecular docking activities, and bioactivity parameters were also analyzed to design a new molecule with good pharmacological profile.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Shashi Janeoo, Reenu, Amandeep Saroa, Rakesh Kumar, Harminder Kaur
Summary: This study theoretically investigated bioactive fluorine-containing quinoline derivatives and compared them with experimental data. The results showed a high degree of concordance between theoretical calculations and experimental results, and the compounds exhibited comparable nonlinear optical properties and polarizability.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Atef M. Abdel Hamid, Asmaa H. Amer, Mohamed G. Assy, Wael A. Zordok, Samar M. Mouneir, Samar El-Kalyoubi, Wesam S. Shehab
Summary: Polycyclic structures fused at a central carbon have attracted great interest due to their appealing conformational features and structural implications in biological systems. However, the stereo selective construction of quaternary stereo centers remains a significant challenge in the total synthesis of natural products.
BIOORGANIC CHEMISTRY
(2023)
Article
Biochemical Research Methods
Sana Fatima, Asim Mansha, Sadia Asim
Summary: In this study, the spectral behavior and molecular structure of 7-Hydroxycoumarin were investigated using various analytical methods. Excellent agreement was found between measured and estimated frequency ranges, and the solvatochromic effect on the spectral behavior was observed.
JOURNAL OF FLUORESCENCE
(2022)
Article
Chemistry, Physical
R. Bhavani, N. Kanagathara, M. K. Marchewka, J. Janczak
Summary: The current research investigates the structural and spectroscopic characterization of the products formed in the aqueous solution of hydrazine and maleic acid. Both experimental and theoretical methods are used to analyze the structure and vibrational spectra. The study also explores the molecule's charge transfer and nonlinear attributes.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Ramasamy Anitha, Rajaram Sangeetha, Ephrem Arockia Jeya Yasmi Prabha, Jeyachandran Sangavi, Kulanthaivel Langeswaran
Summary: Caffienium bisulfate crystals were grown using solution growth technique, with vibrational spectra analyzed by FT-IR and FT-Raman spectroscopy. X-ray diffraction study revealed the crystal packing structure formed by hydrogen bonds, and interactions between anions and cations through various motifs were observed. The geometric optimization of molecules and analysis of vibrational spectra showed good correlation between theoretical and experimental results, with insights into biological activities and computational methods applied for bioinformatics analysis of the material.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
N. Kanagathara, F. MaryAnjalin, V. Ragavendran, D. Dhanasekaran, R. Usha, R. Gowri Shankar Rao, M. K. Marchewka
Summary: This study investigated the structure and properties of aniline with arsenic acid molecular complex, revealing charge transfer and intermolecular interactions. Various analyses and calculations were performed on the compound, laying a foundation for further research.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Segun D. Oladipo, Tunde L. Yusuf, Sizwe J. Zamisa, Micheal Shapi, Tomilola J. Ajayi
Summary: The synthesis, characterization, and theoretical analysis of a new Schiff base compound were reported in this study. Experimental and theoretical results showed good agreement in terms of geometric and spectroscopic parameters.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, H. MarshanRobert
Summary: The vibrational wavenumbers of 6-chloro-3-Pyridinecarbonitrile were determined using density functional method with optimized parameters, and the complete vibrational task analysis was conducted. The reasons for intra molecular charge move and various intramolecular interactions were explained using natural bond orbital analysis, Mulliken charge analysis, and Frontier Molecular Orbital energy analysis. Additionally, docking studies were carried out to predict the anticancer activity of the molecule.
SPECTROSCOPY LETTERS
(2021)
Article
Chemistry, Physical
G. Anand, M. Sivasubramanian, I. Manimehan, A. Ruby, R. Abinayashri, R. K. Asmitha
Summary: 2TPCA single crystals were grown using slow evaporation technique, and their vibrational and electronic properties were analyzed. Density functional (DFT/B3LYP) method with 6-31G** basis set was used for calculations of infrared and Raman scattering data, vibrational wavenumbers, molecular geometry, and optimal structure. The study also investigated intermolecular interactions, HOMO-LUMO, dipole moment, polarizability, first order hyperpolarizability, and molecular electrostatic potential of 2TPCA. Conformational analysis and Hirshfeld surface analysis were conducted to predict the stable structure and evaluate intermolecular interactions. The calculated band gap energy of HOMO and LUMO was used to study stability, hardness, softness, electron affinity, electronegativity, chemical potential, ionization potential, and electrophilicity of the compound. Molecular docking analysis of 2TPCA with HMG-CoA protein was performed to predict binding orientation, affinity, and activity of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
T. Yadav, A. K. Vishwkarma, G. Brahmachari, I. Karmakar, P. Yadav, S. Kumar, C. Mahapatra, J. Chowdhury, R. Kumar, G. N. Pandey, P. K. Tripathi, A. Pathak
Summary: In this study, optimization of a bio-relevant molecule and its monohydrate cluster was performed, resulting in the identification of three stable conformers. The influence of a water molecule on the energy and vibrational modes of the target molecule was investigated, and the electronic structures and vibrational spectra of the conformers were computed. The obtained theoretical results were validated by comparing them with experimental data. Additionally, Raman spectra were calculated for all conformers, and electronic structures, bond energies, and other properties were determined through NBO calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
S. Selvakumari, C. Venkataraju, S. Muthu, Ahmad Irfan, A. Saral
Summary: In this study, the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine were investigated using the B3LYP method with 6-311++G (d, p) basis set. Various molecular properties such as FT-IR and FT-Raman spectra, interaction energy, and electron density were analyzed. Additionally, drug likeness, environmental toxicity properties, and molecular docking were conducted to assess the compound's properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Multidisciplinary
G. Amudha, R. Santhakumari, D. Chandrika, S. Mugeshini, N. Rajeswari, Suresh Sagadevan
Summary: In this study, pyrazolemethoxy benzaldehyde (PMB) crystals were synthesized and analyzed using various methods. The crystal structure was determined using single-crystal X-ray diffraction, while the vibrational modes of functional groups were identified using FTIR-FT-Raman spectroscopy. UV-visible spectral analysis and photoluminescence studies were conducted to investigate the optical properties of the crystals. Thermal stability of the PMB crystal was determined using thermogravimetric and differential thermal analysis. Additionally, density functional theory calculations were performed to further analyze the properties of the crystal.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Physical
M. Sathish, L. Rajasekaran, D. Shanthi, N. Kanagathara, S. Sarala, S. Muthu
Summary: The study utilized quantum mechanical calculations to determine the structural and spectroscopic parameters of the Indole-3-carboxylic acid (I3CA) molecule, revealing its antimicrobial and anticancer properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
M. A. M. El-Mansy, M. M. Ismail
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2015)
Article
Materials Science, Multidisciplinary
M. Gulacsi, M. A. M. El-Mansy, Z. Gulacsi
PHILOSOPHICAL MAGAZINE LETTERS
(2016)
Article
Materials Science, Multidisciplinary
H. S. Soliman, M. Ibrahim, M. A. M. El-Mansy, S. M. Atef
Article
Spectroscopy
M. A. M. El-Mansy
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2017)
Article
Spectroscopy
M. A. M. El-Mansy, M. S. El-Bana, S. S. Fouad
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2017)
Article
Spectroscopy
M. M. Ismail, G. M. Morsy, H. M. Mohamed, M. A. M. El-Mansy, M. M. A. Abd-Alrazk
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2013)
Article
Spectroscopy
H. S. Soliman, Kh. M. Eid, H. A. M. Ali, M. A. M. El-Mansy, S. M. Atef
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2013)
Article
Spectroscopy
M. A. M. El-Mansy, I. S. Yahia
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2014)
Article
Engineering, Electrical & Electronic
Ahmed M. Bayoumy, Yasmine O. Osman, Hanan Elhaes, Medhat A. Ibrahim, Mohamed A. M. El-Mansy
Summary: Molecular modeling is utilized to study the impact of substitutions on the electronic properties of acetylsalicylic acid (aspirin), revealing that additives such as NH2, Cl and CN groups can significantly affect its reactivity, creating a sensitive and tunable molecule. Additionally, the molecular electrostatic potential is used to demonstrate electrophilic or nucleophilic interactions of aspirin, while variations in IR and Raman spectra are achieved through S, CN, Se and Cl functionalization additions.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Engineering, Electrical & Electronic
M. A. M. El-Mansy, M. M. Ismail
Summary: EPQOA is efficiently synthesized and confirmed through experimental and theoretical methods, showing great potential as an ideal material for organic solar cells and avalanche photodetectors. Its excellent nonlinear optical response opens doors for revolutionary NLO devices.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Engineering, Electrical & Electronic
M. A. M. El-Mansy, A. Suvitha, B. Narayana
Summary: The article briefly discusses the crystal shape, FT-IR, electronic, and non-linear opto-response characteristics of MTTHPC, highlighting its potential as a competitor in the fields of perovskite solar cells and avalanche photodetectors.
OPTICAL AND QUANTUM ELECTRONICS
(2021)
Article
Engineering, Electrical & Electronic
M. A. M. El-Mansy, A. Suvitha, W. Osman, Khaled F. Khaled
Summary: In this study, density functional theory and molecular mechanics force field techniques were used to investigate the interactions, band offsets, physicochemical correlations, and nonlinear optical properties of 12 designed homo- and hetero-pyrrole-graphene quantum dots. Various parameters were calculated to assess the potential applications of these quantum dots in optoelectronic and memory switch devices.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2021)
Article
Chemistry, Applied
Mohamed A. M. El-Mansy, Ahmed M. Bayoumy, Hend Ezzat, Nayera El-Sayed, Hanan Elhaes, Osama Osman, Abdel Aziz Mahmoud, Asmaa Ibrahim, Medhat Ibrahim
Summary: The study found that AZT interacts with water molecules to form two hydration shells, and the changes in AZT under hydration were calculated using DFT, including total dipole moment, bandgap energies, molecular electrostatic potential, and IR frequencies.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2021)
Article
Chemistry, Applied
Mohamed A. M. El-Mansy, Mai A. Mostafa, Medhat A. Ibrahim
Summary: The study reveals that Cu-2DAPQ has a high dipole moment and hyperpolarizability, leading to a significant improvement in nonlinear optical response.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2021)
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)