Article
Chemistry, Multidisciplinary
Ramaraj Ayyappan, Yannick Coppel, Laure Vendier, Sundargopal Ghosh, Sylviane Sabo-Etienne, Sebastien Bontemps
Summary: Four lithium phosphine borohydride compounds with phenyl and naphthyl linkers were synthesized. NMR analysis revealed non-bonded through space P-B coupling. Reactivity towards CO2 resulted in LiH transfer and quantitative formation of ambiphilic phosphine-borane products.
CHEMICAL COMMUNICATIONS
(2021)
Article
Crystallography
Siraprapa Khunarj, Woradorn Saijaroensakul, Wilailak Marom, Kittipong Chainok, Tanwawan Duangthongyou, Bussaba Pinchaipat, Boontana Wannalerse
Summary: 3,5-Dihydroxyphenyl-5-(dimethylamino)naphthalene-1-sulfonate (sensor R1) forms hydrogen bonding connections in its crystal structure, but no pi-pi stacking interactions between molecules were observed. Addition of fluoride ion resulted in a new absorption band and quenched the emission peak of sensor R1. Other anions also showed a slight decrease in corresponding peaks in the UV-visible and emission spectra of sensor R1. The complex formed between sensor R1 and fluoride ion has a 1:1 stoichiometry and a Stern-Volmer quenching constant of 7157 M-1.
Review
Chemistry, Inorganic & Nuclear
Natalia Belkova, Oleg A. Filippov, Elena S. Osipova, Sergey Safronov, Lina M. Epstein, Elena S. Shubina
Summary: Transition-metal hydride complexes are abundant in organometallic chemistry, with their reactivity determined by homolytic and heterolytic cleavage of M-H bonds. Late transition metal hydrides are often supported by phosphine ligands, allowing for systematic tuning of electronic and steric properties at the metal center. The influence of phosphine properties on the reactivity of transition metal hydrides in stoichiometric and catalytic processes is traced in this review, highlighting the role of hydrogen bonding interactions in hydrogen transfer reactions.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Physical
Giovanni Bella, Antonio Santoro, Francesco Nicolo, Giuseppe Bruno, Massimiliano Cordaro
Summary: This paper investigates a new donor-acceptor complex, demonstrating a specific hydrogen interaction pattern called a dihydrogen bond in an organic system. Over 250 functionals were computationally evaluated to select the best method to replicate the binding interaction geometry of this new pattern, and a new vector force model was used to assess how secondary electrostatic interactions can modify the binding strength of this unusual hydrogen-hydrogen interaction.
Article
Chemistry, Multidisciplinary
Maribel O. Marcarino, Lucas Passaglia, Maria M. Zanardi, Ariel M. Sarotti
Summary: The use of quantum-based NMR methods for the assignment of natural and unnatural product structures has grown. However, the calculation of the conformational landscape of flexible molecules with complex intramolecular H-bonding interactions remains a challenge. The authors present MESSI, a method that improves assignment accuracy by incorporating independent mappings of manipulated ensembles.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Review
Chemistry, Multidisciplinary
Jinrong Huo, Kai Zhang, Haocong Wei, Ling Fu, Chenxu Zhao, Chaozheng He, Xincheng Hu
Summary: This paper describes the catalytic processes of ammonia borane dehydrogenation from different ways and their suitability for various application scenarios. Through this review, we can gain a preliminary understanding of the AB dehydrogenation reaction.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Luis Martinez-Crespo, Inigo J. Vitorica-Yrezabal, George F. S. Whitehead, Simon J. Webb
Summary: Relaying conformational change over several nanometers is crucial in allosterically regulated proteins. Scientists have successfully replicated this mechanism using nanometer-sized molecules that can reversibly switch between defined shapes in response to signaling molecules. The study demonstrated that a 1.8 nm long rigid rod molecule can serve as a switchable multi-squaramide hydrogen-bond relay, with each relay adopting different orientations based on proton signals and undergoing reversible changes. Additionally, a chemical fuel acted as a dissipative signal, causing the relay to return to its original orientation when consumed.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
J. L. Trenzado, S. Rozas, M. N. Caro, M. Atilhan, S. Aparicio
Summary: A combined experimental and theoretical approach was used to study the properties, structuring, and intermolecular forces of diglyme + alkanol mixtures. The results showed complex structural effects in the mixtures with varying composition, which can be considered as a model of ether-hydroxyl interaction.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Lixia Zhu, Qiao Zhou, Bifa Cao, Bo Li, Zhengran Wang, Xinglei Zhang, Hang Yin, Ying Shi
Summary: This study investigated the excited-state proton transfer mechanism of Indigo carmine (InC) in water using density functional theory and time-dependent density functional theory. The analysis of hydrogen bond length, transition density matrix, and infrared vibration spectrum suggests that proton transfer is more likely to occur in the display model.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Subhrakant Jena, Chinmay Routray, Juhi Dutta, Himansu S. Biswal
Summary: The deshielding or downfield C-13 NMR chemical shift of amide carbonyl carbon upon H-bonding is commonly observed, while the very first observation of an upfield C-13 NMR of thiocarbonyl carbon in thioamides upon H-bonding led to the exploration of the physical origin of the reversal of C-13 NMR chemical shielding. Careful NMR analysis revealed that sulfur and selenium-centered H-bonds induce a shielding effect on the C-13(C=S(Se)) during the transition from amides to thioamides or selenoamides, with the sigma(11) and sigma(22) components of the isotropic shielding tensor playing a crucial role.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Medicinal
Zainab Rehman, W. Trent Franks, Bao Nguyen, Heather Frericks Schmidt, Garry Scrivens, Steven P. Brown
Summary: Lorlatinib is an active pharmaceutical ingredient used to treat lung cancer. This study presents the NMR crystallography analysis of Lorlatinib, combining single-crystal X-ray diffraction structure determination, solid-state NMR, and NMR chemical shift calculation. The crystal structure of Lorlatinib is described, including the presence of intermolecular hydrogen bonds. The study also demonstrates the resolution enhancement in MAS NMR at a higher Larmor frequency.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2023)
Article
Chemistry, Physical
Jinjia Liu, Tao Yang, Qing Peng, Yong Yang, Yong-Wang Li, Xiao-Dong Wen
Summary: Investigating the interaction between hydrogen and four typical surfaces of pyrite FeS2 through density functional theory calculations revealed that hydrogen dissociative adsorption on the (210) surface is favorable. However, it is unfavorable on the (100) and (211) surfaces due to high activation barriers. Pure molecule adsorption mode is favorable on the (100) facet for high adsorption coverage.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Qinfu Zhao, Lei Chen, Bingbing Suo, Zhiyong Zhang, Dan Deng, Bo Zhou, Haiyan Zhu, Qi Song
Summary: Inspired by alkaline metal borohydrides and organic-inorganic hybrid perovskite, a complex structure of (CH3NH3)BH4 with high hydrogen capacity is predicted. Through analysis of electronic structures, it is concluded that (CH3NH3)BH4 can be synthesized by a substitution reaction. The structural symmetries, elastic constants, and electronic properties of (CH3NH3)BH4 are investigated, showing strong elastic anisotropy and the influence of a planar dihydrogen bonding network on the dehydrogenation reaction. The proposed dehydrogenation process of (CH3NH3)BH4 via intermediate compounds suggests that it can decompose spontaneously, similar to ammonium borohydride.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Nicola L. Oldroyd, Saurabh S. Chitnis, Etienne A. LaPierre, Vincent T. Annibale, Henry T. G. Walsgrove, Derek P. Gates, Ian Manners
Summary: The reactions of N-heterocyclic carbenes with polyaminoborane were studied, and the depolymerization process was found to be catalytic. The products of the reaction varied depending on the type of carbene used.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Pengfei Liu, Christian Marcus Pedersen, Jiaojiao Zhang, Rui Liu, Zhenzhou Zhang, Xianglin Hou, Yingxiong Wang
Summary: Ternary deep eutectic solvents composed of choline chloride, glycerol, and L-arginine were synthesized for the conversion of D-glucosamine into deoxyfructosazine. The interactions between the components were studied through spectroscopic analysis, and the influences of reaction temperature and L-arginine content on the yield of the product were investigated. The active site for catalysis was identified, and a reaction intermediate was detected in the self-condensation reaction using in situ H-1 NMR technique.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Inorganic & Nuclear
Amos J. Rosenthal, Sonia Mallet-Ladeira, Ghenwa Bouhadir, Eric-Daiann Sosa-Carrizo, Karinne Miqueu, Didier Bourissou
Article
Chemistry, Organic
Maiwenn Jacolot, Sylvie Moebs-Sanchez, Florence Popowycz
JOURNAL OF ORGANIC CHEMISTRY
(2018)
Review
Chemistry, Organic
Charlie Verrier, Sylvie Moebs-Sanchez, Yves Queneau, Florence Popowycz
ORGANIC & BIOMOLECULAR CHEMISTRY
(2018)
Article
Chemistry, Organic
Amos J. Rosenthal, Sonia Mallet-Ladeira, Ghenwa Bouhadir, Didier Bourissou
SYNTHESIS-STUTTGART
(2018)
Article
Chemistry, Organic
Florian Bahe, Lucie Grand, Elise Cartier, Maiwenn Jacolot, Sylvie Moebs-Sanchez, Daniel Portinha, Etienne Fleury, Florence Popowycz
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Maxime Boudjelel, Richard Declercq, Sonia Mallet-Ladeira, Ghenwa Bouhadir, Didier Bourissou
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2020)
Article
Chemistry, Physical
Maxime Boudjelel, Omar Sadek, Sonia Mallet-Ladeira, Yago Garcia-Rodeja, E. Daiann Sosa Carrizo, Karinne Miqueu, Ghenwa Bouhadir, Didier Bourissou
Summary: In this work, Pd complexes derived from ambiphilic ligands were found to preferentially activate acyl chlorides over other functional groups, enabling efficient catalysis in Stille and Negishi couplings. This provides a simple and effective method to selectively form C(=O)-C bonds and access functionalized ketones. Key Pd complexes have been authenticated and reaction profiles analyzed using density functional theory (DFT) calculations to gain insight into their role and influence in the process.
Article
Chemistry, Organic
Xiubin Li, Catherine Sivignon, Pedro da Silva, Yvan Rahbe, Yves Queneau, Sylvie Moebs-Sanchez
Summary: Four analogs of 3,5-dicaffeoylquinic acid, including a new heterodiester of 4-deoxyquinic acid, were found toxic against the pea aphid. Through an assay on pea aphid nymphs, interesting indications on the structure-aphicidal activity relationships and higher levels of toxicity were observed for four compounds related to the reference natural compound.
Article
Chemistry, Inorganic & Nuclear
Cyril A. Theulier, Yago Garcia-Rodeja, Sonia Mallet-Ladeira, Karinne Miqueu, Ghenwa Bouhadir, Didier Bourissou
Summary: This study investigates the interaction between gold(I) complexes and boron, revealing a 2-step associative pathway for gold-to-boron aryl transfer. Experimental and theoretical results shed light on the mechanism involved in the transfer reaction, providing new insights into the behavior of these T-shaped gold complexes.
Article
Chemistry, Multidisciplinary
Omar Sadek, Arnaud Le Gac, Nereida Hidalgo, Sonia Mallet-Ladeira, Karinne Miqueu, Ghenwa Bouhadir, Didier Bourissou
Summary: A new method has been developed for the synthesis of phosphine-boranes, featuring simplicity, efficiency, and broad substrate scope. The key intermediates were identified as P-stabilized borenium cations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Chemistry, Multidisciplinary
Omar Sadek, Ghenwa Bouhadir, Didier Bourissou
Summary: This review discusses the synthesis, structure, and reactivity of mixed group 13/group 15 compounds featuring a rigid backbone, as well as the importance of the backbone in enforcing or preventing interactions between the two groups.
CHEMICAL SOCIETY REVIEWS
(2021)
Article
Chemistry, Multidisciplinary
Cyril A. Theulier, Yago Garcia-Rodeja, Nathalie Saffon-Merceron, Karinne Miqueu, Ghenwa Bouhadir, Didier Bourissou
Summary: The phosphine-borane reacts with gold(i) alkynyl and vinyl complexes, forming zwitterionic complexes as key intermediates with the boron center acting as a relay and tether for the organic group.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Maxime Boudjelel, Sonia Mallet-Ladeira, Ghenwa Bouhadir, Didier Bourissou
CHEMICAL COMMUNICATIONS
(2019)
Article
Chemistry, Inorganic & Nuclear
Emmanuel Lerayer, Patrice Renaut, Julien Roger, Nadine Pirio, Helene Cattey, Paul Fleurat-Lessard, Maxime Boudjelel, Stephane Massou, Ghenwa Bouhadir, Didier Bourissou, Jean-Cyrille Hierso
DALTON TRANSACTIONS
(2019)
Article
Chemistry, Multidisciplinary
Devin H. A. Boom, Andreas W. Ehlers, Martin Nieger, Marc Devillard, Ghenwa Bouhadir, Didier Bourissou, J. Chris Slootweg
Article
Chemistry, Inorganic & Nuclear
Vaibhav Bedi, Dipendu Mandal, Zahid Hussain, Shi-Ming Chen, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W. Stephan
Summary: The reaction of (tBuO(2)CN)(2) with 9-BBN leads to the formation of a bicyclic heterocyclic compound, while its reactions with BF3 or [Et3Si][B(C6F5)(4)] result in the isolation of different compounds. Computational studies reveal that the steric and electronic properties of the Lewis acid are important in the formation of one of the compounds.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chisa Itoh, Haruka Yoshino, Taku Kitayama, Wataru Kosaka, Hitoshi Miyasaka
Summary: A new synthetic route for constructing functional paddlewheel diruthenium(II,II) complexes was developed, utilizing Schiff base condensation reactions. The attached Schiff base groups significantly affected the electronic states of the resulting complexes, as revealed by cyclic voltammetry and DFT calculations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Danrui Ni, Haozhe Wang, Xianghan Xu, Weiwei Xie, Robert J. Cava
Summary: A layered rhombohedral polymorph of indium(iii) triiodide is synthesized at high pressure and temperature. It has an orange color, which is different from ambient pressure InI3, which has a monoclinic molecular structure and a light-yellow color.
DALTON TRANSACTIONS
(2024)
Review
Chemistry, Inorganic & Nuclear
Juan Carlos Perez-Sanchez, Raquel P. Herrera, M. Concepcion Gimeno
Summary: Gold(II) complexes have been less utilized in catalysis compared to their gold(I) and gold(III) counterparts. However, gold(II) complexes offer potential in homo-coupling and cross-coupling reactions, as they are more easily accessible through simplified oxidation and reduction processes. Gold(II) exhibits characteristics of both soft acid gold(I) and hard acid gold(III). This review explores the unique reactivity and potential applications of gold(II) species, highlighting their significance in catalytic transformations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Nighat Yousuf, Yanping Ma, Qaiser Mahmood, Wenjuan Zhang, Yizhou Wang, Hassan Saeed, Wen-Hua Sun
Summary: In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes were synthesized and used with methylaluminoxane for isoprene polymerization. The extent of steric hindrance of the ligand framework was found to significantly affect catalytic performance, with less hindrance leading to better activity and stability.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chenghao Song, Huiwei Du, Menglei Xu, Jie Yang, Xinyu Zhang, Jungan Wang, Yuanfang Zhang, Chengjun Gu, Rui Li, Tao Hong, Jingji Zhang, Jiangying Wang, Yongchun Ye
Summary: This study improves the performance of perovskite solar cells by using a dual-hole transport layer strategy. This strategy enhances the charge transfer efficiency of the transport layer, reduces charge recombination, and improves the quality of the perovskite film layer. Ultimately, the stability of the device is enhanced.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mahender Singh, Aakash Yadav, Ranjit Singh, Chullikkattil P. Pradeep
Summary: A new aryl selenonium polyoxometalate hybrid was developed and compared with an aryl sulfonium polyoxometalate hybrid in terms of their photocatalytic properties. It was found that the aryl selenonium hybrid exhibited better catalytic performance, which could be attributed to the larger atomic radii of selenium stabilizing the photogenerated electron-hole pair more efficiently. Additionally, the generation of elemental selenium through cleavage of C-Se bonds during catalysis was observed.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Yuhan Xie, Boyu Dong, Xuemin Wang, Siyuan Wang, Jinxi Chen, Yongbing Lou
Summary: This study successfully fabricated visible-light-responsive three-dimensional core-shell CoSe2/ZnIn2S4 heterostructures and achieved attractive activity in photocatalytic hydrogen evolution. The presence of CoSe2 improved light absorption and accelerated charge transfer kinetics. The strong interaction between CoSe2 and ZnIn2S4 reduced charge recombination, further enhancing photocatalytic activity for hydrogen evolution.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Andre L. de O. Batista, Joao Marcos T. Palheta, Mauricio J. Piotrowski, Celso R. C. Rego, Diego Guedes-Sobrinho, Alexandre C. Dias
Summary: This study presents a simulation protocol that provides a solid foundation for exploring two-dimensional materials. Using the TiBr2 2H monolayer as an example, the study reveals its promising properties for optoelectronic and valleytronic applications, including its stability, spin-orbit coupling effects, and optical helicity selection rule.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Jiang Jiang, Zi-Wei Li, Zhi-Zhuan Zhang, Bin Tan, Zhao-Feng Wu, Xiao-Ying Huang
Summary: In this work, two metal organic frameworks (MOFs) containing {Cu2I2} clusters, Eu-CuI-INA and Sr-K-CuI-INA, were synthesized and characterized. Both materials have a three-dimensional structure with {Cu2I2} clusters coordinated by INA(-) ligands and Eu3+ or Sr2+ ions. The Sr-K-CuI-INA material exhibited sensitive fluorescence sensing behaviors towards cysteine and nitro-bearing molecules, showing potential applications in bio and explosive molecule sensing. This work provides a good reference for designing fluorescent MOF probes containing CuI molecules.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Zhiya Lin, Jiasheng Wu, Qianwen Ye, Yulong Chen, Hai Jia, Xiaohui Huang, Shaoming Ying
Summary: Na-ion batteries (NIBs) have attracted great interest as a potential technology for grid-scale energy storage due to the wide distribution, low cost, and environmental friendliness of sodium resources. However, their implementation is hindered by low rate capability and cycling stability caused by the large ionic size of Na+. In this study, a three-dimensional nanoarchitectured coral-like CoSe2@N-doped carbon (CL-CoSe2@NC) was synthesized, and it exhibited improved sodium storage properties with better electrode kinetics and a stable SEI film.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Ya-Qiong Zhang, Yu Zhang, Guoping Zeng, Rong-Zhen Liao, Man Li
Summary: The mechanism and selectivity of CO2 reduction under visible light were investigated using density functional calculations. The results showed that a tetradentate PNNP-type Iridium(III) complex exhibited high activity and selectivity in the reaction.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Sanyukta Ghosh, Shubhanth Jain, Soumya Ranjan Mishra, Gerda Rogl, Peter Rogl, Ernst Bauer, B. S. Murty, A. Govindaraj, Ramesh Chandra Mallik
Summary: In this study, reduced graphene oxide (rGO) was uniformly dispersed in the In0.5Co4Sb12 bulk material by ultrasonication, which effectively reduced the lattice thermal conductivity and improved the thermoelectric efficiency.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mika Takeuchi, Yutaka Amao
Summary: This study developed an effective visible-light driven system for fumaric acid production using renewable resources such as biomass derivatives, providing an alternative to the current petroleum-based synthesis methods.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Juan Jian, Meiting Wang, Zhuo Wang, Jingwen Meng, Yuqin Yang, Limin Chang
Summary: Developing low-cost and self-supported bifunctional catalysts is crucial for highly efficient water splitting devices. In this study, nano-NiFe2O4 was directly grown onto iron foil surface and Sn4+ was introduced into the NiFe2O4. The resulting Sn-NiFe2O4/IF showed low overpotentials and high current densities during oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), making it a promising catalyst for large-scale hydrogen production.
DALTON TRANSACTIONS
(2024)
