Article
Chemistry, Inorganic & Nuclear
Saul H. Lapidus, Peter W. Stephens, Maria Fumanal, Jordi Ribas-Arino, Juan J. Novoa, Jack G. DaSilva, Arnold L. Rheingold, Joel S. Miller
Summary: The genesis of magnetic behaviors for different polymorphs of [FeCp*(2)][TCNQ] was identified through determination of low temperature structures using high-resolution synchrotron powder diffraction data. Analysis revealed that the polymorphs do not thermally interconvert, and structural differences between them were characterized. Computational analysis of spin couplings indicated strong intrachain magnetic interactions, with changes leading to different magnetic ground states.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Gamal A. E. Mostafa, Tarek A. Yousef, Samir T. Gaballah, Atef M. Homoda, Rashad Al-Salahi, Haya I. Aljohar, Haitham AlRabiah
Summary: The molecular charge transfer reactions of quinine with 2,3-dichloro-5,6-dicyano-p-benzoquinone and 7,7,8,8-tetracyanoquinodimethane to form charge transfer complexes were studied. The stability of the complexes was assessed using various spectroscopic parameters. Theoretical calculations were performed to validate the experimental results and aid in data analysis.
APPLIED SCIENCES-BASEL
(2022)
Article
Biochemistry & Molecular Biology
Gamal A. E. Mostafa, Tarek A. Yousef, Ali A. ElGamal, Atef M. A. Homoda, Haitham AlRabiah
Summary: To understand the interaction between bioactive molecules and receptors, this study investigated the properties and stability of charge transfer complexes formed by the electron donating bioactive molecule tamoxifen (TAM) and the electron accepting molecules 2,3-dichloro-5,6-dicyano-1,4benzoquinone (DDQ) and 7,7,8,8-tetracyanoquinodimethane (TCNQ). The results suggest that these complexes are suitable for evaluating TAM in pharmaceutical preparations.
BIOORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Mariusz Michalczyk, Magdalena Malik, Wiktor Zierkiewicz, Steve Scheiner
Summary: The crystal structure and interactions of the 5,6-dichloro-2,1,3-benzoselenadiazole homo-dimer were determined using various experimental methods, including X-ray crystallography, Fourier transform infrared, Raman, and NMR spectroscopy. The key binding motifs involve Se and Pnictogen bonds, with quantum calculations providing insights into their strengths and contributing factors. The study also analyzed the impact of replacing Se atoms with S and Te analogues, as well as the importance of secondary N atoms and substituted phenyl rings to the binding process.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Mariana Quesadas-Rojas, Gonzalo J. Mena-Rejon, Carolina S. Castro-Segura, David R. Caceres-Castillo, Ramiro F. Quijano-Quinones
Summary: The study found that the geometry of water molecules plays a key role in switching the mechanism from a one-step to a two-step reaction for the formation of xuxuarine A alpha triterpene dimer, with the Michael addition being the rate-limiting step. Additionally, the two-step mechanism has a lower activation free energy than the one-step mechanism, providing evidence of a water-assisted alternative reaction for the biogenic origin of triterpene dimers.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Jiabin Yin, Deping Xia, Huai Sun, Suyang Li, Yingxin Sun, Sheng Han, Qianggen Li
Summary: In this study, the hydrodesulphurisation (HDS) mechanism of thiophene and its hydrogenated derivatives over sulphided Co-Mo catalysts supported by four zeolites (ZSM-5, FAU, Beta, MCM-22) was theoretically investigated. The results revealed that different pathways have different rate-determining steps, and there are complicated interactions between the organic fragment and the catalytic center.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Physical
Elham Rajaee, Mohammad Izadyar, Mohammad Reza Housaindokht
Summary: This study aimed to design rational molecularly imprinted polymers (MIPs) for detecting renal failure biomarkers using pyrrole as the functional monomer. Theoretical optimization and frequency calculations were conducted to determine the appropriate molar ratio, solvent, and cross-linking agent for each MIP. Non-polar solvents and divinylbenzene were found to be effective in stabilizing the pre-polymerization complex and achieving high selectivity for the target templates. Theoretical analysis revealed the formation of strong hydrogen bonds between pyrroles and template molecules, providing novel insights for the design of MIPs.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)
Article
Chemistry, Physical
Yu Zhang, Min Xie, Fufei Sun, Zhaoli Zhang, Wuyi Nie, Xiaonan Sun, Yongjun Hu
Summary: This study investigated the neutral and cationic clusters of nitromethane-ammonia using infrared spectroscopy and high-precision quantum chemical calculations. It was found that after ionization, the positive charge redistributes and leads to a proton transfer reaction, which is a result of the highly acidic CH bond caused by hyperconjugation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Marcal Capdevila-Cortada, Jordi Ribas-Arino, Alain Chaumont, Georges Wipff, Juan J. Novoa
CHEMISTRY-A EUROPEAN JOURNAL
(2016)
Article
Chemistry, Multidisciplinary
Jingjun Hao, Arnold L. Rheingold, Marzieh Kavand, Kipp J. van Schooten, Christoph Boehme, Marcal Capdevila-Cortada, Juan J. Novoa, Eva Woess, Guenther Knoer, Joel S. Miller
CHEMISTRY-A EUROPEAN JOURNAL
(2016)
Article
Chemistry, Inorganic & Nuclear
Susan N. Herringer, Christopher P. Landee, Mark M. Turnbull, Jordi Ribas-Arino, Juan J. Novoa, Matthew Polson, Jan L. Wikaira
INORGANIC CHEMISTRY
(2017)
Article
Chemistry, Physical
Maria Fumanal, Maral Capdevila-Cortada, Juan J. Novoa
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Tommaso Francese, Jordi Ribas-Arino, Juan J. Novoa, Remco W. A. Havenith, Ria Broer, Coen de Graaf, Merce Deumal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Multidisciplinary
Tommaso Francese, Fernando Mota, Merce Deumal, Juan J. Novoa, Remco W. A. Havenith, Ria Broer, Jordi Ribas-Arino
CRYSTAL GROWTH & DESIGN
(2019)
Article
Chemistry, Inorganic & Nuclear
Stefan Coetzee, Mark M. Turnbull, Christopher P. Landee, Juan J. Novoa, Merce Deumal, Sergi Vela, Melanie Rademeyer
Article
Chemistry, Inorganic & Nuclear
Joel S. Miller, Fernando Mota, Juan J. Novoa
Summary: Based on the crystal structure, the study calculated the spin couplings of the weak ferromagnetic Li+[TCNE], finding that through-space interactions were stronger than through-bonding interactions to Li+, dominating the spin coupling and leading to the observed weak ferromagnetic behavior.
Article
Chemistry, Physical
Stefan Coetzee, Mark M. Turnbull, Christopher P. Landee, Jeffrey C. Monroe, Merce Deumal, Juan. J. Novoa, Melanie Rademeyer
Summary: Halide-bridged polymers have attracted significant attention for their diverse properties and potential applications. This study investigates two isostructural CuClMI and CuBrMI polymers, as well as a related CuClPYR polymer, and reveals their magnetic properties and the effect of ligand orientation on the magnetic exchange. The findings suggest the possibility of constructing a spin device that can switch between singlet and triplet states by manipulating the orientation of the satellite/terminal ligand.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Saul H. Lapidus, Peter W. Stephens, Maria Fumanal, Jordi Ribas-Arino, Juan J. Novoa, Jack G. DaSilva, Arnold L. Rheingold, Joel S. Miller
Summary: The genesis of magnetic behaviors for different polymorphs of [FeCp*(2)][TCNQ] was identified through determination of low temperature structures using high-resolution synchrotron powder diffraction data. Analysis revealed that the polymorphs do not thermally interconvert, and structural differences between them were characterized. Computational analysis of spin couplings indicated strong intrachain magnetic interactions, with changes leading to different magnetic ground states.
DALTON TRANSACTIONS
(2021)
Article
Materials Science, Multidisciplinary
Maria Fumanal, Joaquim Jornet-Somoza, Sergi Vela, Juan J. Novoa, Jordi Ribas-Arino, Merce Deumal
Summary: Molecule-based magnetism involves microscopic interactions between magnetic centers or radicals, with the importance of determining the J(AB) magnetic exchange coupling, evaluating cluster models, selecting between DFT and wavefunction methods, and considering the impact of thermal fluctuations on magnetic topology.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Merce Deumal, Sergi Vela, Maria Fumanal, Jordi Ribas-Arino, Juan J. Novoa
Summary: Organic radicals are considered promising building blocks for the next generation of applied materials, with multiple radical families developed and characterized. Computational modeling has provided insight into the magnetism and phase transitions of these materials, highlighting the importance of dynamic effects and the coupling between electronic structure and order-disorder transitions for the rational design of new dynamic organic crystals.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Tommaso Francese, Sergi Vela, Merce Deumal, Fernando Mota, Juan J. Novoa, Matteo Farnesi Camellone, Stefano Fabris, Remco W. A. Havenith, Ria Broer, Jordi Ribas-Arino
JOURNAL OF MATERIALS CHEMISTRY C
(2020)
Article
Chemistry, Multidisciplinary
Maria Fumanal, Juan J. Novoa, Jordi Ribas-Arino
CHEMISTRY-A EUROPEAN JOURNAL
(2017)
Article
Chemistry, Multidisciplinary
Sergi Vela, Michael B. Reardon, Charles E. Jakobsche, Mark M. Turnbull, Jordi Ribas-Arino, Juan J. Novoa
CHEMISTRY-A EUROPEAN JOURNAL
(2017)