Article
Chemistry, Applied
Renata Rozylo, Monika Szymanska-Chargot, Urszula Gawlik-Dziki, Dariusz Dziki
Summary: The present study successfully prepared blue colored powders from cornflower petals through low temperature aqueous extraction and freeze-drying microencapsulation with 10% stabilizer mixture. The addition of 2% guar gum to maltodextrin was found to be the most optimal, significantly increasing process efficiency. The blue powders exhibited high antioxidant activity and total phenolic content.
Article
Instruments & Instrumentation
Jingjing Xia, Weixin Xu, Yanjie Li, Gaowei Li, Xiangyun Wang, Yanmei Xiong, Shungeng Min
Summary: The public concern and increasing awareness of pesticide quality and authenticity has led to the development of a novel strategy combining FT-IR analysis and rapid authentication of pesticide. A pesticide IR spectral database including 604 pesticide standards was established. A pre-treatment method that can eliminate the negative effect of pesticide formulation on similarity estimation was proposed. The proposed strategy resulted in a 90% accuracy rate and a 3.33% error rate for pesticide samples.
INFRARED PHYSICS & TECHNOLOGY
(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
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
Spectroscopy
Elisa Fardelli, Annalisa D'Arco, Stefano Lupi, Daniela Billi, Ralf Moeller, Mariangela Cestelli Guidi
Summary: In recent decades, Mars has been extensively studied as a potential host for life through on-site missions and observations. Space Agencies have conducted experiments on living organisms to understand their behavior in extraterrestrial conditions and to develop techniques for identifying biosignatures remotely. This study focused on the radioresistant cyanobacterium Chroococcidiopsis, investigating its response to radiation stress using Raman spectroscopy, Fourier Transform InfraRed (FT-IR) and Terahertz Time Domain spectroscopy (THz-TDs), which demonstrated the suitability of these techniques for future space missions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
A. Ram Kumar, S. Selvaraj, K. S. Jayaprakash, S. Gunasekaran, S. Kumaresan, J. Devanathan, K. A. Selvam, L. Ramadass, M. Mani, P. Rajkumar
Summary: The spectroscopic properties of syringaldehyde were studied using FT IR, FT Raman, and NMR techniques, as well as high-level quantum chemical calculations. The molecular properties of syringaldehyde were investigated to confirm its structure, and both experimental and theoretical findings were in complete agreement.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
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
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
Sudhir M. Hiremath
Summary: Extensive quantum chemical calculations were conducted to analyze the FT-IR, FT-Raman, and NMR spectra of the 5CBAH molecule. Various properties such as vibrational frequencies, NMR chemical shift values, charge transfer, and reactive sites were investigated, along with thermodynamic properties, non-linear optical properties, and different molecular interactions.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Thermodynamics
Sevgi Turker-Kaya, Aygul Kina
Summary: The study revealed that carboplatin decreased phase transition temperature, enthalpy, cooperativity, and lipid order of sphingomyelin lipids, but increased the hydrogen state of the hydrophilic region. It only caused a slight decrease in lipid fluidity at a higher concentration. Carboplatin incorporates into sphingomyelin bilayers by binding to acyl chains and hydrophilic parts of lipids.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
Article
Biochemistry & Molecular Biology
Lixi Cai, Yanqi Gao, Yunmeng Chu, Yuanqing Lin, Lixing Liu, Guangya Zhang
Summary: Tailoring magnetic nanocarriers with tunable properties using a biomimetic silicification-based method is reported in this study. The synthesis process was mild, low cost, and highly efficient, taking only about 21 minutes compared to other literature which took 4.5-120 hours. The carriers were characterized using various techniques and were found to have high immobilization yield and activity recovery when used for purification and immobilization of 8-1,3-xylanase. The immobilized enzyme demonstrated good stability and retained a significant amount of initial activity after multiple cycles, making it promising for algae biomass bioconversion and other applications.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
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
Tarun Chaudhary, Manoj Kumar Chaudhary, Sudha Jain, Poonam Tandon, Bhawani Datt Joshi
Summary: Experimental techniques and quantum chemical calculations were used to explore the physicochemical properties of a plant-derived natural product, isococculidine. The study found that molecular interactions, charge transfer, chemical activity, and toxicity are important factors for this molecule. Additionally, isococculidine demonstrated significant nonlinear optical properties and biological activity.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Characterization & Testing
H. Okubo, K. Kobayashi, D. Iba, I Moriwaki, S. Yao, S. Sasaki
Summary: This study used time-resolved ex situ Raman and FT-IR spectroscopy to monitor structural changes in a PA66 gear during operation and revealed the failure mechanisms of the material.
Article
Chemistry, Inorganic & Nuclear
L. Macalik, M. Pyrkosz-Bulska, G. Malecki, K. Hermanowicz, P. Solarz, J. Janczak, J. Hanuza
Summary: New chemical compounds have been synthesized and characterized, with a novel semicarbazone obtained in three stages of intermediate process and final crystallization. The semicarbazone was used as a ligand for Tb3+ ion complexation, leading to the characterization of the obtained terbium compound through various techniques. The possibility of ligand-to-metal energy transfer was also discussed.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)