Article
Chemistry, Physical
Nuno da Silva, Luisa A. Ferreira, Alexander Belgovskiy, Pedro P. Madeira, Jose A. Teixeira, Elizabeth K. Mann, J. Adin Mann, William Meyer, Anthony E. Smart, Vladimir Y. Chernyak, Vladimir N. Uversky, Boris Y. Zaslavsky
Summary: The ATR-FTIR spectra were used to study the OH-stretch band in aqueous solutions of various inorganic salts and organic materials. Four different subpopulations of water molecules were identified, with their relative amounts depending on solute type and concentration, correlating strongly with water solvent features. These subpopulations determine a variety of physicochemical properties of aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Review
Chemistry, Multidisciplinary
Qi Zhang, Jianyao Huang, Kai Wang, Wei Huang
Summary: This review provides a general summary of the research progress on high-mobility semiconducting polymers incorporating hydrogen bonds in field-effect transistors. The structural engineering of hydrogen bonds and their effects on device performance, self-healing, stretchability, etc. are discussed.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Manuel Kerscher, Julius H. Jander, Junwei Cui, Peter Wasserscheid, Michael H. Rausch, Thomas M. Koller, Andreas P. Froeba
Summary: Fluorene (H0-F) and perhydrofluorene (H12-F) are byproducts formed in the dehydrocyclization step of a LOHC system. Their presence affects the viscosity, surface tension, and density of the DPM-based system. Increasing amounts of H0-F or H12-F lead to higher densities and surface tensions, while the addition of these byproducts also increases viscosity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Physics, Applied
Marten Koopmansa, L. Jan Anton Kosterb
Summary: Doping has a significant impact on the Seebeck coefficient in organic semiconductors, with high carrier-carrier interactions reducing the Seebeck coefficient. Reducing these interactions can lead to an increased Seebeck coefficient and power factor, potentially increasing the ZT value above 1 for organic thermoelectrics.
APPLIED PHYSICS LETTERS
(2021)
Review
Chemistry, Multidisciplinary
Qingpei Wan, Barry C. Thompson
Summary: This review addresses the use of hydrogen-bonding in conjugated polymers, including the synthetic methods for introducing hydrogen-bonding functional groups and the impact on electronic and materials properties. Recent progress in balancing electronic performance and mechanical durability is highlighted, and prospects for future development are discussed.
Article
Engineering, Electrical & Electronic
S. Sivaraj, B. Chidambaranathan, S. E. Allen Moses, S. Abraham Rajasekar, S. Selvakumar
Summary: This study successfully obtained a large bulk single crystal of piperazinium tetrabromocadmate (II) monohydrate at ambient temperature using the slow evaporation solution growth approach. The crystal system was confirmed to be monoclinic with P2(1)/C space group by single crystal X-ray diffraction analysis. The different (hkl) planes were confirmed by powder X-ray diffraction. Fourier Transform Infrared and Nuclear Magnetic Resonance spectroscopic studies were used to determine the vibrational frequencies and coupling interactions of the synthesized material. TG/DTA study revealed a high melting point (385°C) for the crystal.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Review
Chemistry, Multidisciplinary
Rongchao Shi, Xiao Han, Jialiang Xu, Xian-He Bu
Summary: Crystalline porous materials have been extensively explored for various applications in nonlinear optics, due to their structural diversity and flexibility in organizing dipolar chromophores. Recent advances in the field have focused on second-order NLO in chiral and achiral structures, as well as third-order NLO in pure organic and hybrid organic/inorganic materials. The future challenges and research directions of these materials have also been proposed.
Review
Polymer Science
Mohammadhossein Sharifian, Wolfgang Kern, Gisbert Riess
Summary: Reducing CO2 emissions is an urgent global priority, and the hydrogen economy offers a long-term solution. Storing hydrogen in polymer-based carriers provides a more compact and safer approach. However, there is currently no optimal hydrogen storage system for all applications.
Article
Optics
Bong-Rim Shin, Se-In Kim, Dongwook Kim, Mojca Jazbinsek, Woojin Yoon, Hoseop Yun, In Cheol Yu, Fabian Rotermund, O-Pil Kwon
Summary: A new pi-conjugated cationic chromophore based on phenolic N-pyrimidinyl stilbazolium and its non-centrosymmetric crystals are reported in this study. The chromophore exhibits large molecular optical nonlinearity and co-existence in solution, while displaying a macroscopic second-order nonlinear optical response in the crystalline state.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Physics, Applied
Masataka Fujisaki, Akihiko Fujii, Makoto Yoneya, Norimitsu Tohnai, Masanori Ozaki
Summary: This study investigated the origin of negative temperature dependence of carrier mobility in a crystal phase of 1,4,8,11,15,18,22,25-octahexylphthalocyanine using charge transport simulation based on Marcus theory and density functional theory. The theoretical calculations considered thermal expansion of lattice parameters and showed similar temperature dependence with experimental results for hole mobility. The negative temperature dependence in electron mobility calculation was simulated by considering degeneracy of lowest unoccupied molecular orbitals and thermal expansion.
APPLIED PHYSICS EXPRESS
(2021)
Article
Materials Science, Multidisciplinary
Meshal Alzaid, Muhammad Zahir Iqbal, Syed Shabhi Haider, Sana Zakar, Sana Khan, C. Bilel, W. S. Mohamed, N. M. A. Hadia, Fai Alsalh
Summary: The study demonstrated the modulation of electrical properties of graphene devices by using honey as a top gate dielectric, leading to increased charge carrier mobility. The results suggest that natural dielectric materials can be a good candidate to replace conventionally available gate dielectrics in FET technology.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Review
Materials Science, Multidisciplinary
Seung-Jun Kim, Bong Joo Kang, Uros Puc, Won Tae Kim, Mojca Jazbinsek, Fabian Rotermund, O-Pil Kwon
Summary: This paper provides an overview of the research progress on organic nonlinear optical crystals in terahertz wave photonics, including their advantages compared to other alternative THz materials, the basic requirements for organic THz generators and detectors, as well as various molecular engineering approaches for organic NLO crystals developed in the last decade. Additionally, it discusses various types of high-power broadband coherent THz sources and their applications in THz nonlinear optics.
ADVANCED OPTICAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Yiqing Wei, Jingwei Li, Daliang Zhang, Bin Zhang, Zizhen Zhou, Guang Han, Guoyu Wang, Carmelo Prestipino, Pierric Lemoine, Emmanuel Guilmeau, Xu Lu, Xiaoyuan Zhou
Summary: This study proposes a new strategy to modify microstructure by phase regulation, which can simultaneously enhance carrier mobility and reduce lattice thermal conductivity. The addition of Cu in layered SnSe2 induces a phase transition that leads to increased grain size and reduced stacking fault density, resulting in improved carrier mobility and lower lattice thermal conductivity.
Article
Chemistry, Multidisciplinary
Patrice Perreault, Laurens Van Hoecke, Hesam Pourfallah, Nithin B. Kummamuru, Cristian-Renato Boruntea, Patrick Preuster
Summary: This article discusses recent developments in the storage and release of hydrogen from liquid organic hydrogen carriers (LOHCs). It focuses on three areas: the application and development of alternative LOHC systems, process development and integration, and the electrochemical conversion of LOHCs. The article highlights the importance of reaction enthalpy, storage capacity, and power density in evaluating these systems. Further development is needed to improve energy efficiency, flexibility, and overall research maturity for commercial impact.
CURRENT OPINION IN GREEN AND SUSTAINABLE CHEMISTRY
(2023)
Article
Chemistry, Physical
Helhe Daiany Cabral Silva Pimentel, Murielly Fernanda Ribeiro Bihain, Anna Karla dos Santos Pereira, Grasiele Soares Cavallini, Douglas Henrique Pereira
Summary: The present study theoretically analyzed the adsorptive capacities of diethylaminoethyl cellulose (DMC) and quaternary ammonium cellulose (QC) biopolymer matrices towards CrO42-, Cr2O72-, SeO32-, and SeO42-. The results showed that these matrices have quaternary nitrogen atoms that can interact with Se and Cr anions. The study also revealed that the QC and DMC matrices are good materials for adsorbing these contaminants and can be used for remediation.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Inorganic & Nuclear
Shrinwantu Pal, Shuhei Kusumoto, Kyoko Nozaki
Article
Chemistry, Multidisciplinary
Andreas Phanopoulos, Shrinwantu Pal, Takafumi Kawakami, Kyoko Nozaki
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2020)
Article
Chemistry, Inorganic & Nuclear
Takanori Iwasaki, Toshikazu Akaiwa, Yuko Hirooka, Shrinwantu Pal, Kyoko Nozaki, Nobuaki Kambe
Article
Chemistry, Multidisciplinary
Ramadoss Govindarajan, Shubham Deolka, Eugene Khaskin, Robert R. Fayzullin, Shrinwantu Pal, Serhii Vasylevskyi, Julia R. Khusnutdinova
Summary: We report a series of heterobimetallic Pt/Zn and Pt/Ca complexes to study the effect of proximity of a dicationic base metal on the organometallic Pt species. Varying degrees of Pt center dot center dot center dot Zn and Zn interaction with the bridging Me group are achieved, showcasing snapshots of a hypothetical process of retrotransmetalation from Pt to Zn. In contrast, only weak interactions were observed for Ca with a Pt-bound Me group. Activation of H-2, B-H and Si-H bonds leads to the formation of hydride-bridged Pt-H-Zn complexes, which is not observed in the absence of Zn, pointing out the importance of metal-metal cooperation. Reactivity of PtMe2/M2+ with terminal acetylene, water and methanol is also studied, leading to facile protonation of one of the Me groups at the Pt center only when Zn is present. This study sheds light on various ways in which the presence of a 2+ metal cation significantly affects the reactivity of a common organo-platinum complex.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Takanori Iwasaki, Wataru Ishiga, Shrinwantu Pal, Kyoko Nozaki, Nobuaki Kambe
Summary: This study presents a mechanistic investigation of the Rh-catalyzed cross-coupling reaction between vinylic ethers and aryl Grignard reagents. Kinetic studies reveal first-order and zeroth-order kinetics with respect to the vinyl ether and aryl Grignard reagents, respectively. Computational studies suggest that the reaction proceeds through Mg cation-assisted insertion/anti-beta-oxygen elimination. The results demonstrate the unique chemoselectivity of the Rh-catalyzed reaction.
Article
Chemistry, Inorganic & Nuclear
Shrinwantu Pal
Summary: In hydrogenation mediated by half-sandwich complexes of Rh, Cp*Rh(iii)-H intermediates play a critical role as hydride-delivery agents. In bipyridine-supported complexes, a unique transformation called 'Cp* non-innocence' gives rise to (Cp*H)Rh(i) intermediates, which are believed to have enhanced hydride-delivery capabilities. However, DFT calculations show that (Cp*H)Rh(i) intermediates do not compete with the conventional pathway involving Cp*Rh(iii)-H, but rather result in sequential hydrogenation of the Cp* framework, potentially leading to catalyst degradation. Therefore, caution is advised when considering the truly homogeneous nature of hydrogenation catalysis mediated by this popular class of complexes.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Dilip K. Pandey, Eugene Khaskin, Shrinwantu Pal, Robert R. Fayzullin, Julia R. Khusnutdinova
Summary: We describe an efficient semihydrogenation of terminal alkynes using a modified tetramethylated PNP pincer Fe hydride complex. The modified complex shows different reactivity compared to a classical PNP Fe hydride complex with CH2 arms, which predominantly catalyzes terminal alkyne dimerization even in the presence of H-2. The modified PNP ligand allows for selective alkene formation, eliminating dimerization side products and minimizing overreduction.
Article
Chemistry, Inorganic & Nuclear
Shrinwantu Pal
Summary: In this study, it was found that ethanol, as a necessary medium, provides significant kinetic advantages in intramolecular hydride transfer through close integration of DFT calculations and H/D exchange studies.
Article
Chemistry, Multidisciplinary
Ramadoss Govindarajan, Robert R. Fayzullin, Shubham Deolka, Eugene Khaskin, Serhii Vasylevskyi, Pavan K. Vardhanapu, Shrinwantu Pal, Julia R. Khusnutdinova
Summary: We have described a family of organoplatinum(II) complexes containing cationic methylstannylene and chloro- and azidosilylene ligands. These complexes are stabilized by coordination to PtII and are formed through facile group transfer reactions. Computational studies have revealed the importance of weak coordination to a neutral ligand, which provides stability to these complexes.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Takanori Iwasaki, Wataru Ishiga, Shrinwantu Pal, Kyoko Nozaki, Nobuaki Kambe
Summary: This study reports the mechanistic investigation of the Rh-catalyzed cross-coupling reaction between vinylic ethers and aryl Grignard reagents. The presence of olefinic ligands significantly affects the catalytic activity of Rh precatalysts. Computational studies reveal that the reaction proceeds through Mg cation-assisted insertion/anti-beta-oxygen elimination, with the Mg countercation coordinating to the ethereal oxygen atom in the transition state.
Article
Chemistry, Multidisciplinary
Orestes Rivada-Wheelaghan, Shubham Deolka, Ramadoss Govindarajan, Eugene Khaskin, Robert R. Fayzullin, Shrinwantu Pal, Julia R. Khusnutdinova
Summary: The selective formation of bi- and tetranuclear Pd/Cu and Pd-4 chains is controlled by the coordinating ability of the anions in complexes held by a modular polynucleating ligand. Metal-metal cooperative reactivity was tested in Ar-O bond formation and alkyne activation in these complexes.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Shrinwantu Pal, Takanori Iwasaki, Kyoko Nozaki
Summary: The addition of 3,5-dimethylpyrazole (Pz*H) to well-defined Cp*Rh-III complexes enhances catalytic activity in the dehydrogenation of dimethylamine-borane (DMAB). Mechanistic studies show that the Lewis acidic Rh-III center and dangling N-atom of the Pz* fragment work cooperatively, with protonation of Rh-III-H by the NH fragment of Pz*H being the rate-limiting step.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Shrinwantu Pal, Kyoko Nozaki, Andrei N. Vedernikov, Jennifer A. Love
Summary: The study demonstrates complete deuteration of Pt-CH3 fragments through a metal-ligand cooperative mechanism, resulting in the synthesis of (dp)Pt-II(CD3)(2). Experimental results show that the DPK ligand enables Pt-CH3 deuteration, while other model ligands lead to non-rate-limiting reductive coupling reactions.
Article
Chemistry, Multidisciplinary
Shubham Deolka, Orestes Rivada-Wheelaghan, Sandra L. Aristizebal, Robert R. Fayzullin, Shrinwantu Pal, Kyoko Nozaki, Eugene Khaskin, Julia R. Khusnutdinova
Article
Chemistry, Physical
Shrinwantu Pal, Brian O. Patrick, Jennifer A. Love
FARADAY DISCUSSIONS
(2019)