Article
Chemistry, Physical
Rui Zhao, Xianzhen Xu, Zonghua Wang, Ye Zheng, Yu Zhou, Zhiwu Yu
Summary: The interactions and structural properties of a mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide (EMIMTFSI) and 1-ethyl-3-methylimidazolium dicyanamide (EMIMDCA) were investigated. The study identified four complexes or clusters and found ubiquitous weak hydrogen bonding interactions between cations and anions. The main interaction sites were determined for the cations and anions. This research contributes to a better understanding of microstructures and molecular interactions in ionic liquid mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Physics, Multidisciplinary
R. N. Bisset, L. A. Pena Ardila, L. Santos
Summary: The recent achievement of two-component dipolar Bose-Einstein condensates has opened up exciting possibilities for studying mixtures of ultradilute quantum liquids, resulting in various ground-state phases. The formation of self-bound immiscible droplets is possible due to mutual nonlocal intercomponent attraction. Additionally, quantum fluctuations in the majority component critically modify the miscibility of impurities.
PHYSICAL REVIEW LETTERS
(2021)
Article
Spectroscopy
Tao Su, Yan Sun, Li Han, Wensheng Cai, Xueguang Shao
Summary: The study used NIR spectroscopy to analyze the water structure in ternary mixtures of DMSO-water-FA, revealing that FA may replace water in hydrogen bonding. Temperature was found to affect spectral variation, with DMSO still playing a key role in preventing water from icing.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Biochemistry & Molecular Biology
Oriele Palumbo, Adriano Cimini, Francesco Trequattrini, Jean-Blaise Brubach, Pascale Roy, Annalisa Paolone
Summary: Understanding the intermolecular forces in ionic liquids is crucial for understanding their properties. This study investigated weaker hydrogen bonding in aprotic liquids by combining computational study and far-infrared spectroscopy on four imidazolium-based ILs with different anions. The results demonstrated that the ion pairs in these ILs exhibit moderate to weak hydrogen bonding with the anions, with specific absorption bands corresponding to hydrogen bond stretching observed in the far-infrared spectrum. Additionally, phase transitions as a function of temperature were detected, and the difference in energy between H-bonded and dispersion-governed configurations was evaluated from the infrared spectra analysis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Olaf Huebner, Jean Thusek, Hans-Joerg Himmel
Summary: The bonding between two neutral aromatic compounds, especially small ones, has been controversially debated. Despite of many experimental and computational work, there is still no clear consensus about the structure of and the bonding in the pyridine dimer. In this work, the structures and bonding of different isomeric forms of the pyridine dimer were elucidated using high-resolution matrix-isolation spectroscopy and quantum-chemical calculations. The results provide conclusive information about the interaction between two pyridine dimers for the first time.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Pratik Dhakal, Sudip Kumar Das, Jindal K. Shah
Summary: Molecular dynamics simulations were used to study the molecular-level interactions between various ion pairs in a reciprocal ionic liquid mixture. The simulation results showed that the cation [C2mim]' preferred to interact favorably with the anion [DCA]- and its hydrogen bond lifetime increased by a factor of two in the reciprocal mixture.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Applied
Basak Aykac, Cagri Cavdaroglu, Banu Ozen
Summary: The adulteration of pomegranate juice with other substances, such as sour cherry juice and black carrot juice, was investigated using UV-visible and FTIR spectroscopies combined with chemometric methods. Classification models were developed to accurately predict the adulteration and concentration of additives in pomegranate juice. These spectroscopic techniques provide rapid and accurate detection of adulteration in pomegranate juice.
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
(2023)
Article
Spectroscopy
Mohammad Pabel Kabir, Yoelvis Orozco-Gonzalez, Gary Hastings, Samer Gozem
Summary: Cluster and continuum solvation computational models were used to study the effect of hydrogen bonding on the vibrational modes of lumiflavin. The v(C2-O) and v(C4-O) modes were found to be sensitive to direct hydrogen-bonding interactions. The 6-31+G* basis set was adequate for the system, with limited benefits to considering larger basis sets. Accurate simulation of FTIR band intensities requires a model that accounts for long-range electrostatic effects.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Liming Chai, Yuting Wang, Xiaoyu Wang, Enna Wang, Wenjie Zhai, Kai Ma, Jianbin Zhang
Summary: This study measured the density and viscosity values of binary mixtures of n-propanol/isopropanol and ethylenediamine and studied their excess properties and intermolecular interactions. The results confirmed the existence of intermolecular hydrogen bonds in the mixtures and identified the form of these hydrogen bonds as -OH...NH2-. The study also investigated the CO2 uptake rate of the mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Applied
Eszter Benes, Barbara Biro, Marietta Fodor, Attila Gere
Summary: Insects are gaining attention as food ingredients in the food and feed sectors. However, there are concerns regarding the adulteration and quality control of insect-based products. This paper analyzes seven different species of edible insect powders and successfully differentiates both the powders of different species and the mixtures with different amounts of wheat flour using near infrared spectroscopy and chemometric methods. The proposed methodology provides an excellent tool for quality control of insect-based cereal food products.
Article
Environmental Sciences
Claudio Marchesi, Monika Rani, Stefania Federici, Ivano Alessandri, Irene Vassalini, Serena Ducoli, Laura Borgese, Annalisa Zacco, Avelino Nunez-Delgado, Elza Bontempi, Laura E. Depero
Summary: The widespread distribution of plastics and microplastics and their resistance to decay is having a negative impact on the environment. Microplastics are considered emerging contaminants of concern across all environments. Portable spectrometers coupled with chemometric tools have shown potential for polymer analysis and environmental applications. This study demonstrates the use of a Miniaturized Near-Infrared (MicroNIR) spectrometer for quantitative analysis of microplastic mixtures.
ENVIRONMENTAL RESEARCH
(2023)
Article
Chemistry, Analytical
Bai Xue, Glenn Cloud, Sergey Vishnyakov, Zubin Mehta, Evan Ramer, Feng Jin, Meiping Song, Chein- Chang
Summary: A novel method for NIR spectroscopy spectra standardization is proposed in this paper. Most existing methods for standardization require spectral data sets from both primary and secondary instruments for validation, which limits their usage. This paper investigates the issue of spectrum data order and develops a different approach based on statistical signal processing. The developed method compensates for distortion and transfers the second order statistic from the primal spectra to the secondary spectra, allowing estimation regardless of the sample statistic order. Application-driven experiments and a comparison to PDS are conducted to demonstrate the extended usage of the method in NIR spectra standardization.
ANALYTICA CHIMICA ACTA
(2023)
Article
Instruments & Instrumentation
Harumi Sato, Yusuke Morisawa, Satoshi Takaya, Yukihiro Ozaki
Summary: Inter- and intramolecular hydrogen bonding in a PVPh 30%/PMMA 70% blend were investigated using near-infrared (NIR) and infrared (IR) spectroscopy, revealing temperature-dependent changes in the hydrogen bonding. The study demonstrated that different types of hydrogen bonding exhibit distinct spectral features at different temperatures.
APPLIED SPECTROSCOPY
(2022)
Article
Chemistry, Physical
V. A. Rana, N. S. Shah, K. N. Shah, H. P. Vankar
Summary: The complex permittivity spectra of benzaldehyde (BZ), methanol (MeOH), and their binary mixtures were examined in the frequency range of 20 Hz to 2 MHz at a temperature of 303.15 K. Various formalisms, including complex impedance and complex ac conductivity, were used to understand the molecular behavior and relaxation processes under different concentrations of BZ in MeOH. The H-bond dynamics were studied using excess static permittivity and Kirkwood correlation factor, and their correlation with MD Simulation was explored. The electronic polarizability and molar volume of the mixtures were determined based on density and refractive index. Molecular dynamic (MD) simulation was employed to investigate the molecular interaction at the atomistic level in the binary mixtures. The study of H-bond linkage dynamics, length, and dc conductivity provides valuable insights into molecular interactions. (c) 2022 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Food Science & Technology
Rafael C. Castro, David S. M. Ribeiro, Joao L. M. Santos, Ricardo N. M. J. Pascoa
Summary: The study demonstrated the successful use of NIR spectroscopy coupled with MCR-ALS for the simultaneous identification and quantification of four common adulterants in saffron samples. The results showed the feasibility and effectiveness of this approach in complex mixtures and at low levels. It was the first time that NIR spectroscopy and MCR-ALS were used together to identify and quantify multiple adulterants in saffron samples.
Article
Instruments & Instrumentation
Miroslaw A. Czarnecki
APPLIED SPECTROSCOPY
(2015)
Review
Chemistry, Multidisciplinary
Miroslaw Antoni Czarnecki, Yusuke Morisawa, Yoshisuke Futami, Yukihiro Ozaki
Article
Chemistry, Multidisciplinary
Wladyslaw Wrzeszcz, Pawel Tomza, Michal Kwasniewicz, Sylwester Mazurek, Miroslaw Antoni Czarnecki
Article
Chemistry, Multidisciplinary
Wladyslaw Wrzeszcz, Pawel Tomza, Michal Kwasniewicz, Sylwester Mazurek, Roman Szostak, Miroslaw Antoni Czarnecki
Article
Chemistry, Physical
Justyna Grabska, Miroslaw A. Czarnecki, Krzysztof B. Bec, Yukihiro Ozaki
JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Spectroscopy
Pawel Tomza, Wiadyslaw Wrzeszcz, Sylwester Mazurek, Roman Szostak, Miroslaw Antoni Czarnecki
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2018)
Article
Spectroscopy
Wladyslaw Wrzeszcz, Sylwester Mazurek, Roman Szostak, Pawel Tomza, Miroslaw A. Czarnecki
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2018)
Article
Spectroscopy
S. Olsztynska-Janus, A. Pietruszka, Z. Kielbowicz, M. A. Czarnecki
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2018)
Article
Spectroscopy
S. Olsztynska-Janus, Z. Kielbowicz, M. A. Czarnecki
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2018)
Article
Spectroscopy
Krzysztof B. Bec, Justyna Grabska, Miroslaw A. Czarnecki
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2018)
Article
Instruments & Instrumentation
Miroslaw A. Czarnecki
APPLIED SPECTROSCOPY
(2020)
Article
Spectroscopy
Swapnil Singh, Miroslaw Antoni Czarnecki
Summary: This study provides new insights on the vibrational spectra of CH3I and CD3I in the liquid phase, highlighting the contributions of different vibrational modes to mid-infrared (MIR) and near-infrared (NIR) regions. The study shows that while the vibrational modes of CH3I and CD3I have similar contributions to total intensity, the distribution of these contributions varies between MIR and NIR regions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Instruments & Instrumentation
Swapnil Singh, Mateusz Majer, Miroslaw Antoni Czarnecki, Yusuke Morisawa, Yukihiro Ozaki
Summary: This study provides new insights into the assembly and interactions of phenol in different solvents, dividing the solvents into three groups based on their interaction with phenol molecules and analyzing the impact of solvent properties on the structure and interactions of phenol.
APPLIED SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Miroslaw Antoni Czarnecki, Yusuke Morisawa, Yukiteru Katsumoto, Tomoyuki Takaya, Swapnil Singh, Harumi Sato, Yukihiro Ozaki
Summary: The study examined the competition between solute-solute and solute-solvent interactions in phenol dissolved in various non-aromatic and aromatic solvents by recording NIR spectra. It was found that the degree of self-association of phenol in aromatic solvents is lower compared to non-aromatic solvents, with the strength of OH pi interactions increasing with the electron-donating ability of benzene derivatives. Additionally, the presence of aromatic CH solute-solvent interactions was suggested, which was not observed in previous studies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Instruments & Instrumentation
Michal Kwasniewicz, Miroslaw A. Czarnecki
APPLIED SPECTROSCOPY
(2018)
