Article
Chemistry, Physical
Mohammad Sayed Alam, Dong-Ung Lee
Summary: Theoretical study was conducted on the molecular geometry and properties of MBA-dMPP using Density Functional Theory, with comparisons to experimental results. The study analyzed vibrational frequencies, atomic charges, molecular electrostatic potentials, and frontier molecular orbitals to understand the reactivity of the molecule. Additionally, time-dependent DFT method was used to investigate electronic transitions and charge transfer mechanism within the molecule, showing good Stokes shift properties in the fluorescence spectra.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Multidisciplinary Sciences
Yunusa Umar
Summary: The research computed the molecular structures and electronic data of analgesic drugs carfentanil and acetylfentanyl using quantum chemical code. The results suggest that their piperidine rings have similar geometric parameters, indicating it may be a key structural feature for their analgesic activities. Additionally, introducing a carbomethoxy group into the piperidine ring of these molecules showed minimal effects on their electronic properties.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2022)
Article
Chemistry, Organic
Charef Tabti, Abdelmadjid Benmohammed, Nourdine Boukabcha, Necmi Dege, Ahmed Djafri, Fatima Zohra Boudjenane, Abdelkader Chouaih, Ayada Djafri
Summary: In this study, the organic single crystal of N-(4-acetyl -5-(4-(nitro) phenyl) -4,5-dihydro-1,3,4-thiadiazol-2-yl) -N-phenylacetamide (NTDZ) was successfully synthesized and characterized. Various spectroscopic techniques and computational methods were used to investigate the properties and behavior of NTDZ. The findings suggest that NTDZ crystal may have potential applications in nonlinear optics.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Chemistry, Physical
A. Irudaya Jothi, M. Wilson Bosco Paul, V Alexander
Summary: The structural and second order nonlinear optical characteristics of four ortho-bridged dibenzaldehydes with alkyloxy- and xylenyloxy linkers were compared through XRD, UV-Vis-NIR spectroscopy, SHG, and DFT studies. The interruption of electron polarization by pi-conjugation of the linkers affects the NLO properties of these A-pi-D-pi-A systems.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Computer Science, Interdisciplinary Applications
Jose Robson da Costa Venancio, Nilton Ferreira Frazao
Summary: Dansyl chloride is a widely used organic compound in various fields, and we conducted a computational study to investigate its structural, electronic, and optical properties. We also obtained and analyzed its vibration modes and spectra.
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2023)
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, 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
Chemistry, Physical
D. Jayareshmi, H. Marshan Robert, D. Aruldhas
Summary: The study calculated the first and second order hyperpolarizabilities of several organic molecules using the MP2 method and utilized various analysis techniques to reveal their optical and electronic properties. Experimental results confirmed the nonlinear optical behavior of the HMB molecule, indicating its potential as a candidate for optical limiting materials.
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
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, Physical
Hannah Clara, Johanan Christian Prasana, D. Reuben Jonathan, V. Vishwanathan
Summary: The novel third-order nonlinear organic single crystal DMBH exhibits excellent properties such as optical characteristics, thermal stability, molecular structure, and laser damage threshold, making it suitable for nonlinear optical applications. The experimental and theoretical studies confirm its superior performance compared to urea and other chalcone derivatives.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Ahmed Azaid, Marwa Alaqarbeh, Tayeb Abram, Marzouk Raftani, Rchid Kacimi, Youness Khaddam, Abdelouahid Sbai, Tahar Lakhlifi, Mohammed Bouachrine
Summary: This study investigates the effect of changing the pi-linker in three metal-free organic compounds based on N,N-Diethylaniline and 2-(3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile as potential NLO materials. Through theoretical analysis, it is found that one of the compounds, M3, exhibits excellent polarization characteristics and a low band gap, making it a promising candidate for future applications in nonlinear optics.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Analytical
D. Shobana, S. Sudha, D. Dimic, D. Ramarajan
Summary: This study synthesized and characterized E-N & PRIME;-(3,4-dimethoxybenzylidene)- 4-fluoro-benzohydrazide (DBF) and investigated its molecular structure using various spectroscopic methods. The intermolecular interactions in the crystal and the molecular interactions within the compound were analyzed. Theoretical calculations and experiments were used to study the optical properties and potential applications of DBF as a nonlinear optical material. The toxicity of DBF to aquatic organisms was also predicted.
VIBRATIONAL SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Lu Xing, Zhenguo Dou, Xiumian Cao, Panpan Ren, Wei Zhang, Shenghan Wang, Chenglin Sun, Zhiwei Men
Summary: Carotenoids are natural pigments that play important roles in photosynthesis and optoelectronics. The complexity of their energy level structure and electronic states has made it difficult to understand their photophysics and photochemistry. This study used time-dependent DFT to investigate the energy levels and electronic excitation process of beta-carotene, providing insights into its electronic energy level structure and possible dark states.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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, Physical
S. Muthu, E. Elamurugu Porchelvi, M. Karabacak, A. M. Asiri, Sushmita S. Swathi
JOURNAL OF MOLECULAR STRUCTURE
(2015)
Article
Spectroscopy
E. B. Sas, E. Kose, M. Kurt, M. Karabacak
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2015)
Article
Spectroscopy
Caglar Karaca, Ahmet Atac, Mehmet Karabacak
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2015)
Article
Spectroscopy
Ruchi Srivastava, L. Sinha, M. Karabacak, O. Prasad, S. K. Pathak, A. M. Asiri, M. Cinar
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2015)
Article
Chemistry, Physical
Etem Kose, Mehmet Karabacak, Fehmi Bardak, Ahmet Atac
JOURNAL OF MOLECULAR STRUCTURE
(2016)
Article
Chemistry, Physical
A. M. Asiri, M. Karabacak, S. Sakthivel, A. O. Al-Youbi, S. Muthu, S. A. Hamed, S. Renuga, T. Alagesan
JOURNAL OF MOLECULAR STRUCTURE
(2016)
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
Spectroscopy
F. Bardak, C. Karaca, S. Bilgili, A. Atac, T. Mavis, A. M. Asiri, M. Karabacak, E. Kose
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2016)
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
Mehmet Cinar, Bunyamin Alum, Zuhal Alum, Erdem Sakar
Summary: In this study, the DFT method was used to investigate the ground state molecular structure and spectroscopic features of cis-and trans-forms of capsaicin. The results showed high accuracy in predicting the geometrical structure and vibrational frequencies, especially in the fingerprint region. The chemical shift values calculated with solvent effects also correlated well with experimental data. This study demonstrates that the DFT method is capable of precisely predicting the molecular and spectroscopic characteristics of capsaicin.
RADIATION PHYSICS AND CHEMISTRY
(2023)
Article
Engineering, Multidisciplinary
Abdulkadir Atalan, Zeliha Cinar, Mehmet Cinar
SIGMA JOURNAL OF ENGINEERING AND NATURAL SCIENCES-SIGMA MUHENDISLIK VE FEN BILIMLERI DERGISI
(2020)
Article
Chemistry, Multidisciplinary
Oualid Oukil, Noureddine Tchouar, Salah Belaidli, Toufik Salah, Mehmet Cinar
REVUE ROUMAINE DE CHIMIE
(2017)
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)