Article
Chemistry, Physical
Yanrong Jiang, Zhaojie Cai, Qinqin Yuan, Wenjin Cao, Zhubin Hu, Haitao Sun, Xue-Bin Wang, Zhenrong Sun
Summary: This study presents a combined photoelectron spectroscopy and theoretical investigation of hydrated closo-dodecaborate clusters. Different structural arrangements of water clusters were achieved by using different bases. The study provides molecular-level understanding of microsolvation dynamics in aqueous borate chemistry.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Darya S. Novopashina, Mariya A. Vorobyeva, Alexander A. Lomzov, Vladimir N. Silnikov, Alya G. Venyaminova
Summary: This study synthesized novel oligonucleotide conjugates with closo-dodecaborate attached to different terminal positions of DNA, RNA, 2'-O-Me RNA, and 2'-F-Py RNA oligomers. The incorporation of boron clusters influenced the stability and double helix structure of the oligomers, with different effects observed for DNA and RNA sequences.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Yanrong Jiang, Zhubin Hu, Cheng Zhong, Yan Yang, Xue-Bin Wang, Zhenrong Sun, Haitao Sun, Zhi Liu, Peng Peng
Summary: This study compares the structural evolution of water clusters in three different bases and reveals a new growth pattern in B-12(OH)(12)(2-) where each additional water molecule is locked into intramolecular hydrogen bonds. The analysis also demonstrates exceptional thermodynamic stability of water clusters around B-12(OH)(12)(2-).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yanrong Jiang, Zhubin Hu, Cheng Zhong, Yan Yang, Xue-Bin Wang, Zhenrong Sun, Haitao Sun, Zhi Liu, Peng Peng
Summary: This study explores the structural evolution of perhydroxylated closo-dodecaborate B-12(OH)(12)2- in water environment and the mechanism of water cluster formation. It reveals that each additional water molecule is locked into the intramolecular hydrogen bond B-O-H ternary ring in an embedded form. Unlike other bases, the competition during the formation of water clusters in perhydroxylated closo-dodecaborate B-12(OH)(12)2- is mainly dominated by B-(H-O) interactions. Through analysis, it is found that the largest water clusters in the first hydrated shell exhibit exceptional thermodynamic stability. These findings have significant scientific implications for designing boron cluster chemistry incorporating hydroxyl-group-modified borate salts with potential applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ke Wu, Shaoxin Feng, Alain Hedoux, Evgenyi Shalaev
Summary: In this study, the properties of glycerol-water mixtures were investigated using FTIR spectroscopy and molecular dynamics simulation. The results showed that the HOH bending band in the FTIR spectra was not significantly affected by water content up to approximately 12 wt%, but exhibited a red shift as water content increased. Molecular dynamics simulations revealed a decrease in non-clustered water molecules and an increase in small water clusters with higher water concentration. Large water clusters appeared at a specific range of water content, while at 25 wt% water, small water clusters disappeared and all water molecules belonged to a continuous water domain.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Mger A. Navasardyan, Stanislav Bezzubov, Alexander G. Medvedev, Petr Prikhodchenko, Andrei Churakov
Summary: Novel peroxosolvates of tetraalkylammonium halides were prepared from concentrated hydrogen peroxide and their structures were determined by X-ray crystallography. Compounds 1 and 2 exhibit layered structures with H-bonded peroxide molecules, while compounds 3 and 4 contain infinitely long hydrogen-bonded peroxide-halide chains.
Article
Chemistry, Physical
Jeppe Langeland, Nanna Falk Christensen, Emil Vogt, Christina Kjaer, Thomas Toft Lindkvist, Steen Brondsted Nielsen, Henrik G. Kjaergaard
Summary: This paper investigates the bioluminescence of fireflies, click beetles, and railroadworms, specifically focusing on the role of oxyluciferin in color variation. Experimental and theoretical study of the absorption and emission spectra of 5,5-dimethyl-oxyluciferin anion (keto form) at different temperatures is presented, along with fluorescence-based lifetime measurements. The results reveal the involvement of various vibrational modes in Franck-Condon progressions, with reduced spectral congestion at lower temperatures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Marie-Claire Bellissent-Funel
Summary: This paper aims to analyze selected examples of confined water's structure and dynamics based on temperature. Examples are presented to illustrate the interactions between water molecules and model systems with hydrophilic/hydrophobic interactions or both, as well as biological macromolecules. The static and transport properties of confined water are compared to those of bulk water.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Multidisciplinary Sciences
Bo Yang, Zhiming Zhang, Peitao Liu, Xiankai Fu, Jiantao Wang, Yu Cao, Ruolan Tang, Xiran Du, Wanqi Chen, Song Li, Haile Yan, Zongbin Li, Xiang Zhao, Gaowu Qin, Xing-Qiu Chen, Liang Zuo
Summary: This study proposes a method to greatly enhance solar absorption by introducing a flat-band electronic structure. By incorporating metallic oxide λ-Ti3O5 particles into a three-dimensional porous hydrogel-based evaporator and utilizing a special structure, efficient solar-to-steam generation is achieved, providing a new solution for seawater desalination and wastewater treatment.
Article
Chemistry, Physical
Yanrong Jiang, Qinqin Yuan, Wenjin Cao, Markus Rohdenburg, Marc C. Nierstenhofer, Zhipeng Li, Yan Yang, Cheng Zhong, Carsten Jenne, Jonas Warneke, Haitao Sun, Zhenrong Sun, Xue-Bin Wang
Summary: This study systematically investigates the electronic structures and intramolecular interactions of perhalogenated closo-dodecaborate dianions binding to alpha-, beta-, and gamma-cyclodextrins in the gas phase using negative ion photoelectron spectroscopy and density functional theory calculations. The experiments show that the complexes have significantly higher vertical detachment energies than the isolated dianions, with the binding dependent on the cyclodextrin size and guest halogen. The simulations, molecular orbital analyses, and energy decomposition analyses provide insights into the host-guest interactions and the factors influencing them.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Mahmoud K. Al-Joumhawy, Tarek Marei, Akim Shmalko, Paula Cendoya, Jair La Borde, Detlef Gabel
Summary: The study demonstrates a microwave-assisted palladium-catalyzed amination method for iodododecaborate with aromatic amines, HN-containing heteroaromatics, and amides, allowing for efficient synthesis of amides, dodecaborate-substituted anilines, and the first-time substitution of dodecaborate with HN-containing heterocycles.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Andres Henao, Jorge Mario Salazar-Rios, Elvira Guardia, Luis C. Pardo
Summary: This study presents a complete characterization of the computational plastic crystal phases of water, revealing the interplay between their structure, dynamics, and thermodynamics. Results show that the face-centered-cubic crystal phase is more stable compared to the body-centered-cubic structure under the studied conditions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Organic
Jinling Zhang, Detlef Gabel, Khaleel I. Assaf, Werner M. Nau
Summary: This study investigates the binding interaction between perhalogenated boron clusters derived from B12Br122- and cyclodextrins, finding high binding affinity in aqueous solution. A novel fluorescein-substituted perbrominated dodecaborate cluster is synthesized through a copper(I)-catalyzed azide-alkyne click reaction. The formation of inclusion complexes between the cluster-modified dye and cyclodextrins is easily tracked through optical titrations.
Article
Chemistry, Physical
Tatiana Starciuc, Yannick Guinet, Alain Hedoux, Evgenyi Shalaev
Summary: This study investigated glycerol-water mixtures using Raman spectroscopy and identified three water content regions based on trends in hydrogen bond strength and the cage effect. It is hypothesized that water content exceeding WT1 facilitates proton transfer, while W12 marks the formation of large water clusters that can form stable nuclei of hexagonal ice. These findings may lead to the development of novel pharmaceuticals and vaccines, and contribute to a better understanding of cryo- and lyo-protection mechanisms for proteins, viruses, and cells.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Svetlana E. Korolenko, Alexey S. Kubasov, Lyudmila Goeva, Varvara V. Avdeeva, Elena A. Malinina, Nikolay T. Kuznetsov
Summary: The study investigated the complexation of zinc(II) and cadmium(II) with the dodecahydro-closo-dodecaborate anion in the presence of azaheterocyclic ligands, revealing significant influence of process parameters on the resulting compounds' composition and structure. The synthesis of mixed-ligand complexes using complex [Cd(DMF)(6)][B12H12] as a precursor was demonstrated, with the characterization of a novel binuclear cadmium(II) complex involving the coordinated dodecahydro-closo-dodecaborate anion through a multicenter M-H(B) bond.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Supriya Ghosh, Qi Shi, Bapi Pradhan, Aamir Mushtaq, Somobrata Acharya, Khadga J. Karki, Tonu Pullerits, Suman Kalyan Pal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Inorganic & Nuclear
Mahmoud Al-Joumhawy, Paula Cendoya, Akim Shmalko, Tarek Marei, Detlef Gabel
Summary: Convenient methods have been developed for synthesizing cyclic oxonium derivatives with tetrahydrofurane, tetrahydropyrane, and 1,4-dioxane, as well as pure mono-halo derivatives of dodecahydrido-closo-dodecaborate(2-).
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Tarek Marei, Mahmoud K. Al-Joumhawy, Mohammad A. Alnajjar, Werner M. Nau, Khaleel Assaf, Detlef Gabel
Summary: A new set of hybrid guest molecules bearing organic and inorganic residues have been studied for their recognition properties by cyclodextrins in aqueous solution. The results show that they exhibit sizable affinity to cyclodextrins and unexpected photophysical properties.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Akim Shmal'ko, Paula Cendoya, Sergey A. Anufriev, Kyrill Yu Suponitsky, Detlef Gabel, Igor B. Sivaev
Summary: Two new approaches were developed for the functionalization of the 1-carba-closo-decaborate anion [1-CB9H10](-) at boron atoms. The first approach involved the ring-opening of its 1,4-dioxane derivative with various nucleophiles, while the second approach involved the Pd-catalysed cross-coupling of its iodo derivative with aromatic amines and heteroaromatics.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Supriya Ghosh, Bapi Pradhan, Yiyue Zhang, Maarten B. J. Roeffaers, Johan Hofkens, Khadga J. Karki, Arnulf Materny
Summary: This study investigates the distribution of n-phases and their impact on the photophysical properties of quasi-2D methylammonium lead bromide perovskite film. The emission from the low-n-phase region is blue-shifted and the yield and lifetime of the emission are higher in the medium-n-phase region. Temperature-dependent measurements show stronger exciton-phonon interaction in the low-n-phase region.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Ophthalmology
Andreas Mohr, Paula Cendoya, Joanna Wilinska, Maria Apostu, Elena Apostu, Jori Janku, Tom Wilfling, Gabriela Ramos, Mahmoud Al-Joumhawy, Detlef Gabel
Summary: A new dye formulation with improved performance, including reduced dye concentration and viscosity, increased transparency, was developed for vitreoretinal surgery.
BMJ OPEN OPHTHALMOLOGY
(2022)
Article
Chemistry, Organic
Jinling Zhang, Detlef Gabel, Khaleel I. Assaf, Werner M. Nau
Summary: This study investigates the binding interaction between perhalogenated boron clusters derived from B12Br122- and cyclodextrins, finding high binding affinity in aqueous solution. A novel fluorescein-substituted perbrominated dodecaborate cluster is synthesized through a copper(I)-catalyzed azide-alkyne click reaction. The formation of inclusion complexes between the cluster-modified dye and cyclodextrins is easily tracked through optical titrations.
Article
Biochemical Research Methods
Kelan Garcia, Cristian Emiliano Godinez, Stephan Daaboul, Paula Cendoya, Gabriela Ramos, Detlef Gabel
Summary: A gradient mixer for preparative column chromatography has been developed, utilizing a microcontroller, a three-way solenoid valve, and a one-channel pump of any chosen design. The mixer is controlled by a microcontroller and allows specifications for the gradient to be entered through a touchscreen. It is cost-effective and can be easily produced using the provided design files.
JOURNAL OF CHROMATOGRAPHY A
(2023)
Article
Biochemistry & Molecular Biology
Mahmoud K. Al-Joumhawy, Jui-Chi Chang, Fariba Sabzi, Detlef Gabel
Summary: Cross-coupling reactions using [B12H11I](2-) as one partner were successfully performed for Kumada and Buchwald Hartwig couplings with Pd catalysis. Surprisingly, easy substitution of iodide with other halides (Br and Cl) and pseudohalides (cyanide, azide, and isocyanate) was observed. The successful halide sources for Cl, Br, N-3, and NCO were tetrabutylammonium salts or sodium salts, while CuCN was the only halide source that allowed successful exchange with cyanide. The azide could further undergo a click reaction with triazoles. No substitution occurred with fluoride, but in the presence of water, tetrabutylammonium fluoride led to [B12H11OH](2-). High yields and short reaction times were achieved when using a microwave oven as a heating source.
Article
Nanoscience & Nanotechnology
Chuanliang Wang, Jinyang Cai, Xiaoqi Liu, Chunfeng Chen, Xiaoke Chen, Khadga Jung Karki
Summary: This study presents a simple and sensitive method based on the phase modulation of femtosecond pulses to quantify single-, two-, and three-photon absorptions in GaP and InGaN photodetectors. The results show that only three-photon absorption contributes to the photocurrent in the InGaN device when excited by femtosecond pulses at 1030 nm. On the other hand, single-, two-, and three-photon absorptions have comparable contributions in the GaP detector. Additionally, the method can be used to image the heterogeneity of multiphoton photocurrent in devices.
Article
Chemistry, Multidisciplinary
Mahmoud K. Al-Joumhawy, Jui-Chi Chang, Khaleel I. Assaf, Bassem S. Bassil, Detlef Gabel
Summary: This study presents a new synthetic approach to directly link the purely inorganic dodecaborate cluster to organic building blocks through B-C bond. The method uses boronic acids as functional groups on the organic moiety, reacting under Suzuki-Miyaura coupling conditions with iodo-undecahydridododecaborate. The newly described methodology is found to be functional-group tolerant and can cover a wide spectrum of substrates.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Proceedings Paper
Optics
Chunfeng Chen, Jinyang Cai, Khadga Jung Karki
Summary: Phase modulation of a CW UV laser is used to modulate the intensity of the laser beam at a single frequency. The intensity modulated beam is used to excite the single crystals of methylammonium lead bromide and cesium lead bromide perovskites. The modulations in the intensity of the photoluminescence are analyzed to show the co-existence of excitons and free charges in the excited crystals. The contributions from the two excited species on the emissions are quantified and imaged over the crystal surfaces.
ADVANCED OPTICAL IMAGING TECHNOLOGIES V
(2023)
Article
Materials Science, Multidisciplinary
Pushpendra Kumar, Durga Prasad Kandel, Rajendra Adhikari, Ahibur Rahaman, Khadga J. Karki
Summary: Upconversion in molecular systems is a process where low-energy photons are absorbed multiple times to produce high energy excitons that emit anti-Stokes shifted photons. Recent experiments have shown that upconversion can occur in rubrene without the presence of a sensitizer. The final emission wavelength is around 600 nm.
Article
Chemistry, Multidisciplinary
Mahmoud K. Al-Joumhawy, Tarek Marei, Akim Shmalko, Paula Cendoya, Jair La Borde, Detlef Gabel
Summary: The study demonstrates a microwave-assisted palladium-catalyzed amination method for iodododecaborate with aromatic amines, HN-containing heteroaromatics, and amides, allowing for efficient synthesis of amides, dodecaborate-substituted anilines, and the first-time substitution of dodecaborate with HN-containing heterocycles.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Supriya Ghosh, Bapi Pradhan, Yiyue Zhang, Johan Hofkens, Khadga J. Karki, Arnulf Materny
Summary: This study investigated the nature of different emissive states and the impact of temperature on emissions in quasi two-dimensional perovskites. The results showed that at room temperature, the emission mechanism differs between q-MPB and q-CPB, with q-CPB being better suited for light emitting devices. Temperature-dependent measurements revealed that linewidth broadening in both materials is caused by interactions between excitons and optical phonons at high temperatures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
