jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alfred J. H. Jones | Ryan Muzzio | Sahar Pakdel | Deepnarayan Biswas | Davide Curcio | Nicola Lanatà | Philip Hofmann | Kathleen M. McCreary | Berend T. Jonker | Kenji Watanabe | Takashi Taniguchi | Simranjeet Singh | Roland J. Koch | Chris Jozwiak | Eli Rotenberg | Aaron Bostwick | Jill A. Miwa | Jyoti Katoch | Søren Ulstrup
Source: arXiv (Cornell University) (preprint, 2021-06-01)
Field: Materials Science — Materials Chemistry

Visualizing band structure hybridization and superlattice effects in twisted MoS$_2$/WS$_2$ heterobilayers A mismatch of atomic registries between single-layer transition metal dichalcogenides (TMDs) in a two dimensional van der Waals heterostructure produces a moiré superlattice with a periodic potential, which can be fine-tuned by introducing a twist angle between the materials. This approach is promising both for controlling the interactions between the TMDs and for engineering their electronic band structures, yet direct observation of the changes to the electronic structure introduced with varying twist angle has so far been missing. Here, we probe heterobilayers comprised of single-layer MoS$_2$ and WS$_2$ with twist angles of $(2.0 \pm 0.5)^{\circ}$, $(13.0 \pm 0.5)^{\circ}$, and $(20.0 \pm 0.5)^{\circ}$ and investigate the differences in their electronic band structure using micro-focused angle-resolved photoemission spectroscopy. We find strong interlayer hybridization between MoS$_2$ and WS$_2$ electronic states at the $\bar{\mathrmΓ}$-point of the Brillouin zone, leading to a transition from a direct bandgap in the single-layer to an indirect gap in the heterostructure. Replicas of the hybridized states are observed at the centre of twist angle-dependent moiré mini Brillouin zones. We confirm that these replica features arise from the inherent moiré potential by comparing our experimental observations with density functional theory calculations of the superlattice dispersion. Our direct visualization of these features underscores the potential of using twisted heterobilayer semiconductors to engineer hybrid electronic states and superlattices that alter the electronic and optical properties of 2D heterostructures. Brillouin zone ; Superlattice ; Heterojunction ; Condensed matter physics ; Materials science ; Electronic structure ; Electronic band structure ; Semiconductor ; Band gap ; Direct and indirect band gaps ; van der Waals force ; Moiré pattern ; Optics ; Optoelectronics ; Physics 2D Materials and Applications ; Graphene research and applications ; Ga2O3 and related materials
Authors: Krunoslav Juraić | Matija Čulo | Željko Rapljenović | Jasper R. Plaisier | Zdravko Siketić | Luka Pavić | Mario Bohač | Aden Hodžić | Davor Gracin
Source: Preprints.org (preprint, 2021-06-08)
Field: Materials Science — Materials Chemistry

Structural Origin of Magnetotransport Properties in APCVD Deposited Single and Bi-Layer Tin Oxide Thin Films Transparent conducting oxides (TCO) with high electrical conductivity and at the same time high transparency in the visible spectrum are an important class of materials widely used in many devices requiring a transparent contact such as light-emitting diodes, solar cells and display screens. Since the improvement of electrical conductivity usually leads to degradation of optical transparency, a fine-tuning sample preparation process and a better understanding of the correlation between structural and transport properties is necessary for optimizing the properties of TCO for use in such devices. Here we report a structural and magnetotransport study of tin oxide (SnO2), a well-known and commonly used TCO, prepared by a simple and relatively cheap Atmospheric Pressure Chemical Vapour Deposition (APCVD) method in the form of thin films deposited on soda-lime glass substrates. The thin films were deposited at two different temperatures (which were previously found to be close to optimum for our setup), 590 &amp;deg;C and 610 &amp;deg;C, and with (doped) or without (undoped) the addition of fluorine dopants. Scanning Electron Microscopy (SEM) and Grazing Incidence X-ray Diffraction (GIXRD) revealed the presence of inhomogeneity in the samples, on a bigger scale in form of grains (80&amp;ndash;200 nm), and on a smaller scale in form of crystallites (10&amp;ndash;25 nm). Charge carrier density and mobility extracted from DC resistivity and Hall effect measurements were in the ranges 1&amp;ndash;3 &amp;times; 1020 cm&amp;minus;3 and 10&amp;ndash;20 cm2/Vs, which are typical values for SnO2 films, and show a negligible temperature dependence from room temperature down to -269 &amp;deg;C. Such behaviour is ascribed to grain boundary scattering, with the interior of the grains degenerately doped (i.e., the Fermi level is situated well above the conduction band minimum) and with negligible electrostatic barriers at the grain boundaries (due to high dopant concentration). The observed difference for factor 2 in mobility among the thin-film SnO2 samples most likely arises due to the difference in the preferred orientation of crystallites (texture coefficient). Materials science ; Tin oxide ; Thin film ; Crystallite ; Doping ; Dopant ; Electrical resistivity and conductivity ; Electron mobility ; Oxide ; Analytical Chemistry (journal) ; Optoelectronics ; Nanotechnology ; Metallurgy ; Chemistry ; Electrical engineering ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Ga2O3 and related materials
Authors: Hyung Seok Choi | Yohan Kim | Jiyong Kim | André Geßner | Armin Wedel
Source: ECS Meeting Abstracts (article, 2021-05-30)
Field: Materials Science — Materials Chemistry

The Effect of Cation Doped ZnO Electron Transport Layer for Pure Blue Emitting Zntese/ZnSe/ZnS Quantum Dot Light Emitting Diodes Colloidal quantum dot light emitting diodes (QLED) has considered as next generation display technology due to their accurate color information, high brightness, with low process cost, and potential flexible substrates. Red and green QLED achieved nearly the efficiency of theoretical limitation by optimizing quantum dot materials and device architecture with the tremendous efforts of many fellow researchers [1,2] . However, the authentic blue color QLED with high performance and high stability is yet remained as a obstacle for the commercialization. Herein, we report the fabrication of ZnTeSe based blue QLED device with multi shell quantum dots with very high quantum yield over &gt;90% at 443nm with narrow FWHM of 15 nm. The peak wavelength of quantum dot could be tuned with the different Te/Se ratio of the core and the thickness of intermediate ZnSe shell. With the combination of zinc magnesium oxide (ZMO), which is the most common electron transport layer (ETL) for blue QLED, and our highly luminescent blue quantum dot, bright blue QLEDs with the max luminance of 700 cd/m 2 in the inverted structure are demonstrated. Moreover, to obtain the better-performed and stable electron transport layer, different cations such as lithium, nickel, aluminum, cerium, erbium and indium-doped zinc oxides were successfully synthesized and studied. we have analyzed the band gap of ZnO can be fine tuned by doping of different cations and the effect of different zinc oxide in the device will be tested in the further study. According to the recent researches of the device stability of blue QLED [3,4] , inferior stability of blue QLED is originated from the interface of ETL and quantum dots. I believe that the study of various ETL materials can give us a key to solve the poor lifetime problem of blue QLED. Reference 1. Li, Y., Hou, X., Dai, X., Yao, Z., Lv, L., Jin, Y., &amp; Peng, X. (2019). Stoichiometry-Controlled InP-Based Quantum Dots: Synthesis, Photoluminescence, and Electroluminescence. Journal of the American Chemical Society, 141(16), 6448–6452. 2. Won, Y.-H., Cho, O., Kim, T., Chung, D.-Y., Kim, T., Chung, H., ... Jang, E. (2019). Highly efficient and stable InP/ZnSe/ZnS quantum dot light-emitting diodes. Nature, 575(7784), 634–638. 3. Chen, S., Cao, W., Liu, T., Tsang, S.-W., Yang, Y., Yan, X., &amp; Qian, L. (2019). On the degradation mechanisms of quantum-dot light-emitting diodes. Nature Communications, 10(1), 765. 4. Kim, T., Kim, K.-H., Kim, S., Choi, S.-M., Jang, H., Seo, H.-K., ... Jang, E. (2020). Efficient and stable blue quantum dot light-emitting diode. Nature, 586(7829), 385–389. Quantum dot ; Optoelectronics ; Materials science ; Quantum yield ; Doping ; Diode ; Quantum efficiency ; Optics ; Fluorescence ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Prabhpreet Singh
Source: Luminescence (article, 2021-01-02)
Field: Chemistry — Spectroscopy

Molecular switches and dual channel detection of Cd<sup>2+</sup> and Fe<sup>3+</sup> ions based on a multipodand system Multipodand conjugates were designed and synthesized and incorporated 5-chloro-8-hydroxyquinoline for efficient performance and fine tuning to behave as molecular switches by the addition of metals ions, protonation, and their combination in CH<sub>3</sub> CN and CH<sub>3</sub> CN-H<sub>2</sub> O. Dipodand 3 and tetrapodand 4 showed a switching 'ON' of fluorescence (λ<sub>em</sub> = 435-445) with Zn<sup>2+</sup> and Cd<sup>2+</sup> (OR logic) and switching 'OFF' of fluorescence (λ<sub>em</sub> = 402) in the presence of Cu<sup>2+</sup> , Co<sup>2+</sup> and Ni<sup>2+</sup> (NOR logic). 4 showed switching 'OFF' of fluorescence at 402 nm at low concentrations of Ag<sup>+</sup> , Pb<sup>2+</sup> , Hg<sup>2+</sup> and Fe<sup>3+</sup> and, on further accumulation of these metal ions, excimer bands at 432 nm (Ag<sup>+</sup> ) and 510 nm (Pb<sup>2+</sup> , Hg<sup>2+</sup> and Fe<sup>3+</sup> ) provided the opportunity for 'ON-OFF-ON' switching. In contrast, 3 showed no change with Ag<sup>+</sup> , while Pb<sup>2+</sup> caused only 'ON-OFF' switching and Hg<sup>2+</sup> and Fe<sup>3+</sup> ions caused similar 'ON-OFF-ON' switching. The H<sup>+</sup> -induced 'ON-OFF-ON' molecular switch was combined with Cu<sup>2+</sup> that persuaded NOR logic to mimic inhibit (INH) logic. The compound also exhibited a H<sup>+</sup> /Cu<sup>2+</sup> -induced 'OFF-ON-OFF' type of signalling pattern. These proton-induced multiple outputs provide opportunities for YES, NOT logic gates. 3 showed selective 'ON-OFF' behaviour with Fe<sup>3+</sup> ions and 'OFF-ON' behaviour with Cd<sup>2+</sup> ions in 20% HEPES buffer-CH<sub>3</sub> CN. Molecular switch ; Protonation ; Ion ; Fluorescence ; Metal ions in aqueous solution ; Excimer ; Chemistry ; Metal ; Analytical Chemistry (journal) ; Crystallography ; Molecule ; Physics Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Samrah Kamal | Mohd Khalid | M. Shahnawaz Khan | Muhammad Shahid | Musheer Ahmad
Source: Research Square (preprint, 2021-09-29)
Field: Chemistry — Inorganic Chemistry

A Zn(II)-Organic Framework as a Fluorescent Probe for the Aqueous Phase Detection of Nitroaromatic Explosive and Cr(III) ion Abstract From the perspective of environment, civilian safety and human health it is utmost important to selectively and sensitively detect hazardous substances in the running water. In the last few decades, metal organic frameworks (MOFs) have been utilized for the detection of lethal substances in the aqueous phase using fluorescence method. Herein, a highly fluorescent MOF, Zn-MOF-1 , namely, {[Zn 2 (pydc) 2 (DMF)]·2DMF} n , based on the ligand pyridine-2,5-dicarboxylic acid (H 2 pydc), was synthesized by employing solvothermal conditions. The Zn-MOF-1 was thoroughly characterized by crystallographic, PXRD, elemental, FTIR, and TG analysis. Single crystal data elucidated the exact structure of Zn-MOF-1 . Due to its better emission spectra, the fluorescence sensing behavior of Zn-MOF-1 was checked in the aqueous medium. It was found that Zn-MOF-1 could detect Cr 3+ with high sensitivity and selectivity and serve as an excellent fluorescent probe for TNP among other interfering nitroaromatic compounds in aqueous media. Furthermore, a plausible sensing mechanism has been demonstrated employing UV-Visible, fluorescence, and theoretical data. The observed K sv values for TNP and Cr 3+ are 2.1×10 8 M -1 and 1.46×10 7 M -1 , respectively. Selective fluorescence quenching with high K sv values and low detection limits validates the superior sensing performance shown by Zn-MOF-1 toward TNP and Cr 3+ . Thus, the fine-tuning of MOF for the detection of hazardous substances in wastewater is a challenging task and needs to address in future endeavors. Fluorescence ; Aqueous solution ; Metal-organic framework ; Chemistry ; Detection limit ; Aqueous two-phase system ; Selectivity ; Inorganic chemistry ; Nuclear chemistry ; Physical chemistry ; Organic chemistry ; Chromatography ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Energetic Materials and Combustion ; Advanced Nanomaterials in Catalysis
Authors: Anna Hartmann | Bettina Loycke | Josh Abbenseth | X Chen | X Liu | X Shen | Q Zhang | A Stucki | J Vallapurackal | T Ward | P Dittrich | J Ramler | F Fantuzzi | F Geist | A Hanft | H Braunschweig | B Engels | C Lichtenberg | A Dasgupta | R Babaahmadi | S Pahar | K Stefkova | L Gierlichs | B Yates | A Ariafard | R Melen | F Topic | J Marrett | T Borchers | H Titi | C Barrett | T Fris c ic | D Ghosh | M Grecki | G Pescitelli | K Damodaran | M Jafari | Y Park | B Pudasaini | T Kurogi | P Carroll | D Kaphan | J Kropf | M Delferro | M.-H Baik | D Mindiola | X Zhang | X Xu | C You | C Yang | J Guo | M Sang | C Geng | F Cheng | L Du | Y Shen | S Wang | H Lan | F Yang | Y Li | Y.-J Tang | Y Zhang | X Bian | S Li | W Zhang | W Zheng | X Li | N Liu | S Yan | X Wang | Y Liu | Y Liang | * Liu | J Citoler | V Harawa | J Marshall | H Bevinakatti | J Finnigan | S Charnock | N Turner | ; Kolesnikov | * Len | E Alonso | S Mata | J Alonso | ; Yan | Y Cui | M Xie | G Yang | D Bin | * Li ; Chemistry | L Slope | O Daubney | H Campbell | S White | A Peacock | ; An | * Li
Source: Angewandte Chemie International Edition (article, 2021-10-29)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 46/2021 In their Communication on page 24388, Crispin Lichtenberg et al. report the synthesis of the dimethylbismuth cation as a simple, fundamentally important organometallic compound. Citation ; Computer science ; INT ; Library science ; Information retrieval ; Programming language Click Chemistry and Applications ; Radical Photochemical Reactions ; CO2 Reduction Techniques and Catalysts
Authors: Laura Samperisi | Xiaodong Zou | Zhehao Huang | Akif Tezcan | Jie Zhu | Seth M. Cohen | Mark Kalaj | Jerika A. Chiong | Jake Bailey | Zhiyong Zhang | Chung-Jui Yu | R. Eric Sikma
Source: ChemRxiv (preprint, 2021-12-17)
Field: Chemistry — Inorganic Chemistry

Metal-Hydrogen-Pi-Bonded Organic Frameworks We report the synthesis and characterization of a new series of permanently porous, three-dimensional metal-organic frameworks (MOFs), M-HAF-2 (M= Fe, Ga or In), constructed from tetratopic, hydroxamate-based, chelating linkers. The structure of M-HAF-2 was determined by three-dimensional electron diffraction (3DED), revealing a unique interpenetrated hcb-a net topology. This unusual topology is enabled by the presence of free hydroxamate groups, which lead to the formation of a diverse network of cooperative interactions comprising single metal-hydroxamate nodes, staggered π–π interactions between linkers and H-bonding interactions between metal-coordinated and free hydroxamate groups. Such extensive, multimodal interconnectivity is reminiscent of the complex noncovalent interaction networks of proteins and endows M-HAF-2 frameworks with good thermal and exceptionally high chemical stability and allows them to readily undergo post-synthetic metal exchange (PSE). We demonstrate that M-HAF-2 can serve as versatile porous materials for ionic separations, likely aided by one-dimensional channels lined by continuously π-stacked aromatic groups and H-bonding hydroxamate functionalities. As a new addition to the small group of hydroxamate-based MOFs, M-HAF-2 represents a structural merger between MOFs and hydrogen-bonded organic frameworks (HOFs). Interconnectivity ; Hydrogen bond ; Ionic bonding ; Metal-organic framework ; Metal ; Materials science ; Topology (electrical circuits) ; Chelation ; Crystallography ; Thermal stability ; Chemistry ; Nanotechnology ; Molecule ; Organic chemistry ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Siukan Law | Ka-Ho Hui | Yat-Hei Fung | Wai-Tung Leung | Jie Han | Chui‐Man Lo | T Aida | W Yasen | R Dong | A Aini | X Zhu | E Meijer | S Stupp | Aida Meijer | E | D Xia | P Wang | X Ji | N Khashab | J Sessler | F Huang | Deligkaris | T Tadele | W Olthuis | A Van Den Berg | W Tang | C Chen | Z Chen | Y Chen | M Hedenqvist | C Cai | H Li | H Liu | J Fu | B Imre | B Puknszky | La Mantia | F Botta | L Mistretta | M Di | A Fiore | V Titone | E Ahmed | B Mukherjee | B Chakrabarti | Y Dai | R Zhang | W Sun | T Wang | Z Tong | N Restrepo-Zapata | T Osswald | J Hernndez-Ortiz | D Drr | U Kuhn | V Altstdt | W Lu | Y Guo | Y Zhu | H Lu | Y Wu | C Siangsanoh | S Ummartyotin | K Sathirakul | P Rojanapanthu | W Treesuppharat | O Akakuru | B Isiuku | D Capitani | V Crescenzi | A Segre | L Fan | X Ge | Y Qian | M Wei | Z Zhang | W Yuan | Y Ouyang | Y Xu | Gaillez Patino | R Rothe | S Hauser | D Voigt | J Pietzsch | Y Zhang | C D'agostino | R Liuzzi | L Gladden | S Guido | A Buchberger | H Saini | K Eliato | A Zare | R Merkley | J Bernal
Source: Biointerface Research in Applied Chemistry (review, 2021-11-20)
Field: Chemistry — Organic Chemistry

A Literature Review on Supramolecular Devices Supramolecular device includes hydrogel and polymer manufactured by gelation or polymerization. Hydrogels are produced via chemical and physical gelation. Polymers are synthesized through photopolymerization, step-growth, and chain-growth polymerization. The supramolecular device possesses as the host to entrap the guest molecules via chemical, physical and physical-chemical microencapsulation. The present review article discusses the microencapsulation techniques, mechanism of gelation or polymerization, and different gelation or polymerization methods with given examples, such as gelatin, chitosan, and polyvinyl alcohol (PVA), and polyamide to act as the hosts for encapsulation. Polymerization ; Self-healing hydrogels ; Gelatin ; Polymer ; Polyvinyl alcohol ; Polymer chemistry ; Supramolecular chemistry ; Materials science ; Photopolymer ; Supramolecular polymers ; Polyamide ; Chemical engineering ; Chemistry ; Molecule ; Organic chemistry ; Composite material Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications ; Supramolecular Self-Assembly in Materials
Authors: Carmen Leitner | Nicole I. Wolf | Brian W. Connor | Adam H. Slavney | Hemamala I. Karunadasa | J. Dong | Victorio T. Wee | S Peh | Dongyuan Zhao | Z Lei | Faming Zhang | Hu Chen | Sheng-Hung Tu | Ning Tian | Ting Ma | Y. Zhang | Haoran Huang | H Li | Xingyu Jiang | Wei Qian | Z Zang | Mei Ma | Fei Wang | Weiguo Zhou | Z. Ning | Sung Min Kim | N. Kumari | Joyce Lim | Sateesh Dubbu | Alok Kumar | Ickjai Lee | Fluorescentm Aterials | Tao Meng | Z Wang | Ting Yuan | X Li | Yuelin Li | Fan Li | C Schrçder | Maarten Schmidt | Philipp A. Haugg | Ann‐Katrin Baumann | Jan Smyczek | Swetlana Schauermann | Lan Zhang | Minhua Wu | Zi Ang | Xiaochun Chi | Xinbo Chen | X Wang | X. Liu | X. Y. Song | Zhao Guo | Tingting Bian | Harjeet S. Soor | D Iaz | K. Burton | Andrei K. Yudin | Ming Xu | Dongqi Li | Kai Sun | Lei Jiao | Changsheng Xie | Cheng Ding | H. L. Jiang | Haipeng Gong | Chen‐Yu Zhang | Takuya Ogaki | H Inuzuka | Daisuke Hashizume | Daigo Miyajima | Zihan Zhang | Wei Bai | Zhonghou Cai | J. Cheng | Haixue Kuang | Bin Dong | Y Wang | Kaile Wang | Jianmin Chen | Yi Liu | Shuang Li | Lun Dai | Jin Li | Jingwei Lv | Z. Zhu | Anyuan Yin | Pu Li | B Wang | Xiao Zheng | Ili Zulkifly | A Eilmann | Caitilín McManus | Simon Aldridge | Senthilarasu Sundaram | Carlos Alberto Diehl | Niña Socorro Cortina | Judith Ann Bamberger | Nicole Paczia | Thomas O. Erb
Source: Angewandte Chemie International Edition (article, 2021-07-12)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 30/2021 In their Communication on page 16330, Zhijun Ning et al. report the preparation of low-dimensional inorganic tin perovskite solar cells by template growth. Citation ; INT ; Computer science ; Library science ; Information retrieval ; Programming language Asymmetric Synthesis and Catalysis ; Synthesis and Catalytic Reactions ; Cyclopropane Reaction Mechanisms
Authors: Zhuxiu Zhang | Baolin Yang | Bingjie Zhang | Mifen Cui | Jihai Tang | Xu Qiao
Source: Research Square (preprint, 2021-11-15)
Field: Materials Science — Materials Chemistry

Type II porous ionic liquid based on metal-organic cage that enables L-tryptophan identification Abstract Porous liquids with chemical separation properties are quite well-studied in general, but there is only a handful of reports in the context of identification and separation of non-gaseous molecules. Herein, we report the first example of Type-II porous ionic liquid that exhibits exceptional selectivity towards L-tryptophan (L-Trp) over other aromatic amino acids and the first in which coordination cages promote this selectivity. A previously known class of anionic organic-inorganic hybrid doughnut-like cage (HD) has been readily dissolved in trihexyltetradecylphosphonium chloride (THTP_Cl). The resulting liquid, HD/THTP_Cl, is thereby composed of common components, facile to prepare, and exhibit room temperature fluidity. The permanent porosity are manifested by the high-pressure isotherm for CH4 and modeling studies. With evidence from time-dependent amino acid uptake, competitive extraction studies and molecular dynamic simulations, HD/THTP_Cl exhibit better selectivity towards L-Trp than existing solid state sorbents, and we attribute it to not only the intrinsic porosity of HD but also the host-guest interactions between HD and L-Trp. Specifically, each HD unit is binded with nearly 5 L-Trp molecules, which is higher than the L-Trp occupation in the structure unit of other benchmark metal-organic frameworks. Ionic liquid ; Chemistry ; Selectivity ; Tryptophan ; Context (archaeology) ; Porosity ; Molecule ; Extraction (chemistry) ; Ionic bonding ; Metal-organic framework ; Cage ; Amino acid ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Ion ; Catalysis Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Ionic liquids properties and applications
Authors: Croix J. Laconsay | Anna Pla‐Quintana | Dean J. Tantillo
Source:  (preprint, 2021-10-08)
Field: Chemistry — Organic Chemistry

Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study Density functional theory calculations were used to systematically explore the effects of axial ligation by solvent molecules on the reactivity and selectivity of dirhodium tetracarboxylates with diazo compounds in the context of C–H insertion into propane. Insertions on three types of diazo compounds—acceptor/acceptor, donor/acceptor, and donor/donor—promoted by dirhodium tetraformate were tested with and without axial solvent ligation for no surrounding solvent, dichloromethane, isopropanol, and acetonitrile. Magnitudes, origins, and consequences of structural and electronic changes arising from axial ligation were characterized. The results suggest that axial ligation affects barriers for N2 extrusion and C–H insertion, the former to a larger extent. Chemistry ; Reactivity (psychology) ; Diazo ; Dichloromethane ; Acceptor ; Acetonitrile ; Solvent ; Selectivity ; Context (archaeology) ; Propane ; Photochemistry ; Density functional theory ; Medicinal chemistry ; Computational chemistry ; Organic chemistry ; Catalysis Cyclopropane Reaction Mechanisms ; Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis