CrystEngComm最新文献

{"title":"Non-covalent interactions in solid <i>p</i>-C₆F₄Cl₂ and C₆F₅Cl.","authors":"Joseph C Bear, Alexander Rosu-Finsen, Jeremy K Cockcroft","doi":"10.1039/d4ce01192a","DOIUrl":"10.1039/d4ce01192a","url":null,"abstract":"<p><p>This study investigates the crystal structure and phase behaviour of two organofluorine aromatic compounds, <i>para</i>-dichlorotetrafluorobenzene (<i>p</i>-C₆F₄Cl₂) and chloropentafluorobenzene (C₆F₅Cl), with a focus on solid-state phase transitions and non-covalent interactions. The thermal and structural properties of these compounds were investigated using a combination of differential scanning calorimetry (DSC), variable-temperature powder X-ray diffraction (VT-PXRD), and single-crystal X-ray diffraction (SXD). While <i>p</i>-C₆F₄Cl₂ showed no solid-state phase transitions, C₆F₅Cl exhibited three solid-state phases, including a reversible solid-solid transition at low temperature and an elusive transition just below the melt. The phase II-III transition in C₆F₅Cl is due to a change from twofold disorder to an antiferroelectric arrangement of the molecular dipole moment. Phase II of C₆F₅Cl is isomorphous to the structure of <i>p</i>-C₆F₄Cl₂. A comparison of the different solid-state structures of mono- and <i>para</i>-di-halide-substituted hexafluorobenzenes is given.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" ","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11816605/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Expression of concern: The behavior of Ni nanotubes under the influence of environments with different acidities","authors":"Maksim D. Kutuzau, Egor Yu. Kaniukov, Elena E. Shumskaya, Victoria D. Bundyukova, Gulnar R. Kalkabay, Maxim V. Zdorovets, Daryn B. Borgekov and Artem L. Kozlovskiy","doi":"10.1039/D5CE90023A","DOIUrl":"https://doi.org/10.1039/D5CE90023A","url":null,"abstract":"<p >Expression of Concern for ‘The behavior of Ni nanotubes under the influence of environments with different acidities’ by Maksim D. Kutuzau <em>et al.</em>, <em>CrystEngComm</em>, 2018, <strong>20</strong>, 3258–3266, https://doi.org/10.1039/C8CE00362A.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 8","pages":" 1214-1214"},"PeriodicalIF":2.6,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce90023a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction: The Sc2WxMo3−xO12 series as electrodes in alkali-ion batteries","authors":"Junnan Liu, Bernt Johannessen, Helen E. A. Brand, Henrik L. Andersen and Neeraj Sharma","doi":"10.1039/D5CE90018B","DOIUrl":"https://doi.org/10.1039/D5CE90018B","url":null,"abstract":"<p >Correction for ‘The Sc<small>₂</small>W<small>_<em>x</em></small>Mo<small>_{3−<em>x</em>}</small>O<small>₁₂</small> series as electrodes in alkali-ion batteries' by Junnan Liu <em>et al.</em>, <em>CrystEngComm</em>, 2021, <strong>23</strong>, 3880–3891, https://doi.org/10.1039/D1CE00318F.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 7","pages":" 1044-1044"},"PeriodicalIF":2.6,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce90018b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the formation of coordination polymers based on dicarboxylic ligands derived from fluorene and their adsorption abilities†","authors":"Nizami Israfilov, Nathalie Kyritsakas, Abdelaziz Jouaiti and Sylvie Ferlay","doi":"10.1039/D4CE01201A","DOIUrl":"https://doi.org/10.1039/D4CE01201A","url":null,"abstract":"<p >Two new coordination polymers (compounds <strong>1</strong> and <strong>2</strong>) based on the use of a V-shaped ligand <strong>L</strong> (9,9-bis(4-carboxyphenyl)fluorene) combined with Cu(NO<small>₃</small>)<small>₂</small> or Zn(NO<small>₃</small>)<small>₂</small> were synthesized and structurally characterized by single-crystal X-ray diffraction. These compounds add to the list of very few examples of reported CPs derived from ligands with a fluorene core. X-ray diffraction analysis revealed the structures of the compounds; 2D (<strong>1</strong>) and robust 3D (<strong>2</strong>) structures were reported, and their sorption and emission properties were analysed. Additionally, it was possible to isolate the following compounds as side products: compound <strong>4</strong>, a 2D compound that is isomorphous to <strong>1</strong>, and compound <strong>3</strong>, a polymorph of <strong>1</strong>.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 8","pages":" 1206-1213"},"PeriodicalIF":2.6,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce01201a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Same but different: structural diversity of cytidine 5′-monophosphate (CMP) (an)hydrates†","authors":"Oskar Kaszubowski, Katarzyna Ślepokura and Jakub Wojciechowski","doi":"10.1039/D4CE00965G","DOIUrl":"https://doi.org/10.1039/D4CE00965G","url":null,"abstract":"<p >Cytidine 5′-monophosphate (CMP), despite its highly important biological function (as a basic component of nucleic acids), is one of the least studied nucleotides in terms of structural nature. In this work we present crystallographic studies of a series of CMP crystals in acidic form (the crystal structure of which has not been described in the literature). In addition to the determination of new polymorphs and varieties of hydrates and anhydrates of CMP, we describe structural changes caused by its temperature-, vacuum- and humidity-induced dehydration and rehydration. We complement the variable-temperature SC-XRD and 3D electron diffraction (3D ED) studies with thermal analysis (TGA/DTA) and variable-temperature micro-PXRD experiments. In the field of the described research results, we indicate and describe the most important types of intermolecular interactions, including hydrogen bonds and lone pair (lp)⋯π interactions. This, especially in light of dehydration, can be particularly valuable in the pharmaceutical field, and not only with regard to the nucleotide-based drugs.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 8","pages":" 1174-1184"},"PeriodicalIF":2.6,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gauging substituent effect of organic counteranion in hybrid MOFs derived from γ-cyclodextrin: silver nanoparticle formation as test reaction†","authors":"Gangothri M. Venkataswamy and Nanishankar V. Harohally","doi":"10.1039/D4CE01325E","DOIUrl":"https://doi.org/10.1039/D4CE01325E","url":null,"abstract":"<p >A new class of hybrid MOFs were prepared based on γ-cyclodextrin (γ-CD) and food-origin organic acids <em>via</em> crystal growth utilizing γ-CD as a primary building block and food-origin organic acids as a secondary building block; this was done as part of an organic counteranion co-assembly strategy. Three food-origin organic acids, cinnamic acid, coumaric acid, and ferulic acids, were converted into respective potassium salts. Subsequently, by applying a co-assembly strategy with γ-CD <em>via</em> crystal growth, hybrid MOFs were prepared. These organic counteranions, cinnamate, coumarate, and ferulate, were selected to build the hybrid γ-CD MOF to unravel the substituent effect of functional groups in the backbone of organic counteranion on the properties of the hybrid CD MOFs. The effect of changing the crystallization solvent on the overall charge balance of these hybrid γ-CD MOFs during organic counteranion co-assembly was evaluated through <small>¹</small>H and <small>¹³</small>C inverse-gated <small>¹</small>H decoupled spectra. In addition, we also report the use of the formation reaction of silver nanoparticles to test the effect of substituents on the stability of hybrid CD MOFs derived from γ-CD and food-origin organic acids.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 8","pages":" 1167-1173"},"PeriodicalIF":2.6,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction: Multinuclear coordination polymers based on Ag⋯Ag interaction: syntheses, structures, and luminescence properties","authors":"Hua-Yu Shi, Yun-Bo Dong, Ying-Ying Liu and Jian-Fang Ma","doi":"10.1039/D5CE90017D","DOIUrl":"https://doi.org/10.1039/D5CE90017D","url":null,"abstract":"<p >Correction for ‘Multinuclear coordination polymers based on Ag⋯Ag interaction: syntheses, structures, and luminescence properties’ by Hua-Yu Shi <em>et al.</em>, <em>CrystEngComm</em>, 2014, <strong>16</strong>, 5110–5120, https://doi.org/10.1039/C4CE00236A.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 6","pages":" 878-878"},"PeriodicalIF":2.6,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce90017d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Innovative aminoglutethimide co-crystals: synthesis, characterization, and insights into molecular interactions†","authors":"Ying Qi, Yang Liu, Xia Li, Juan Xu and Qi Zhang","doi":"10.1039/D4CE01171F","DOIUrl":"https://doi.org/10.1039/D4CE01171F","url":null,"abstract":"<p >Aminoglutethimide (AG), a Biopharmaceutical Classification System II (BCSII) drug, is approved for treating certain patients with Cushing's syndrome and breast cancer. However, it is technically limited to clinical application due to poor aqueous solubility. The water solubility of AG can be enhanced through the utilization of the co-crystal method. To screen AG co-crystals, this work employed liquid-assisted grinding and slow solvent evaporation methods. Three novel co-crystals of AG were successfully synthesized based on NH<small>₂</small>–COOH supramolecular synthon theory. All co-crystals exhibited higher apparent solubility than pure AG in the dissolution experiments. The intermolecular interactions of the co-crystals were examined using single crystal X-ray diffraction along with other analytical methods to determine their crystal structures. The formation of co-crystals was dominated by N–H⋯O hydrogen bonds in molecular electrostatic potential (MEP) analysis. To further explore and visualize the intermolecular interactions that form co-crystals, Hirshfeld surface (HS) analyses and independent gradient model based on Hirshfeld partition (IGMH) analysis were applied. It was found that the van der Waals (vdW) force is another main driving force, working in conjunction with hydrogen bonds to form basic units of AG co-crystals. In addition, toxicity tests on liver and kidney organoids showed that three new co-crystals did not cause more serious toxicity than pure AG. Overall, this work has provided the structural analysis of three newly formed AG co-crystals, offering an insight into intermolecular interactions of co-crystals at the molecular level.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 8","pages":" 1146-1156"},"PeriodicalIF":2.6,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aqueous solution as a playground of {MoO4}, {Mo4O12}, {Mo8O26}, {Mo8V5O40} and {V7Mo2O27} species in the presence of carboxylic acids and [Co(C2O4)(NH3)4]+ or [Co(en)3]3+ cations†","authors":"D. Kuzman, V. Damjanović, M. Cindrić and V. Vrdoljak","doi":"10.1039/D4CE01187B","DOIUrl":"https://doi.org/10.1039/D4CE01187B","url":null,"abstract":"&lt;p &gt;Nine tetraammineoxalatocobalt(&lt;small&gt;III&lt;/small&gt;) salts built of different oxomolybdate anions, &lt;em&gt;i.e.&lt;/em&gt; {β-Mo&lt;small&gt;&lt;sub&gt;8&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;26&lt;/sub&gt;&lt;/small&gt;}&lt;small&gt;&lt;sup&gt;4−&lt;/sup&gt;&lt;/small&gt; (in &lt;strong&gt;1&lt;/strong&gt;, &lt;strong&gt;2&lt;/strong&gt;, and &lt;strong&gt;6&lt;/strong&gt;), {Na&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;Mo&lt;small&gt;&lt;sub&gt;8&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;29&lt;/sub&gt;&lt;/small&gt;(H&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O)&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;}&lt;small&gt;&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;&lt;small&gt;&lt;sup&gt;4&lt;em&gt;m&lt;/em&gt;−&lt;/sup&gt;&lt;/small&gt; (in &lt;strong&gt;3&lt;/strong&gt;), {[β-Mo&lt;small&gt;&lt;sub&gt;8&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;26&lt;/sub&gt;&lt;/small&gt;(H&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O)&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;][γ-Mo&lt;small&gt;&lt;sub&gt;8&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;26&lt;/sub&gt;&lt;/small&gt;]}&lt;small&gt;&lt;sup&gt;8−&lt;/sup&gt;&lt;/small&gt; (in &lt;strong&gt;4&lt;/strong&gt;), {γ-Mo&lt;small&gt;&lt;sub&gt;8&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;26&lt;/sub&gt;&lt;/small&gt;(H&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O)&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;}&lt;small&gt;&lt;sup&gt;4−&lt;/sup&gt;&lt;/small&gt; (in &lt;strong&gt;5&lt;/strong&gt;, &lt;strong&gt;7&lt;/strong&gt;), {Mo&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;12&lt;/sub&gt;&lt;/small&gt;(C&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;H&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;)}&lt;small&gt;&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;&lt;small&gt;&lt;sup&gt;4&lt;em&gt;m&lt;/em&gt;−&lt;/sup&gt;&lt;/small&gt; (in &lt;strong&gt;8&lt;/strong&gt;), and {γ-Mo&lt;small&gt;&lt;sub&gt;8&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;26&lt;/sub&gt;&lt;/small&gt;}&lt;small&gt;&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt;&lt;/small&gt;&lt;small&gt;&lt;sup&gt;4&lt;em&gt;m&lt;/em&gt;−&lt;/sup&gt;&lt;/small&gt; (in &lt;strong&gt;9&lt;/strong&gt;) were isolated as the product(s) of the reaction of sodium molybdate and [Co(C&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;)(NH&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;)&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;]NO&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;·H&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O in the presence of acetic or succinic acid. Octamolybdate isomers, namely distinct β- and γ-octamolybdates along with complex cobalt(&lt;small&gt;III&lt;/small&gt;) cations and water molecules are the building blocks of three-dimensional supramolecular frameworks (in &lt;strong&gt;1&lt;/strong&gt;, &lt;strong&gt;2&lt;/strong&gt;, and &lt;strong&gt;4–7&lt;/strong&gt;). In some cases, octamolybdate subunits are interconnected by sodium cations or a pair of shared oxygen atoms to form infinite anionic chains (in &lt;strong&gt;3&lt;/strong&gt; and &lt;strong&gt;9&lt;/strong&gt;), or by coordinated succinate anions to assemble into a two-dimensional MOF (in &lt;strong&gt;8&lt;/strong&gt;). When [Co(CO&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;)(NH&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;)&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;]NO&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;·H&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O was used as a precursor, neutral compounds [Mo&lt;small&gt;&lt;sub&gt;5&lt;/sub&gt;&lt;/small&gt;Co&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;17&lt;/sub&gt;&lt;/small&gt;(HCO&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;)(H&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;C&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;4&lt;/sub&gt;&lt;/small&gt;H)(NH&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;)&lt;small&gt;&lt;sub&gt;7&lt;/sub&gt;&lt;/small&gt;] (&lt;strong&gt;10&lt;/strong&gt;) and [Mo&lt;small&gt;&lt;sub&gt;7&lt;/sub&gt;&lt;/small&gt;Co&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;sub&gt;18&lt;/sub&gt;&lt;/small&gt;(NH&lt;small&gt;&lt;sub&gt;3&lt;/sub&gt;&lt;/small&gt;)&lt;small&gt;&lt;sub&gt;7&lt;/sub&gt;&lt;/small&gt;] (&lt;strong&gt;11&lt;/strong&gt;) were obtained. Furthermore, two molybdovanadates of proposed formula [Co(C&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt;O&lt;small&gt;&lt;","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 8","pages":" 1128-1138"},"PeriodicalIF":2.6,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce01187b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Competition between sigma and Pi holes on the same atom","authors":"Steve Scheiner","doi":"10.1039/D4CE01194E","DOIUrl":"https://doi.org/10.1039/D4CE01194E","url":null,"abstract":"<p >Quantum chemical calculations compare the ability of σ and π-holes on the same atom to engage in a noncovalent bond. The first series of Lewis acids are the hypervalent XR<small>₃</small> series where X refers to a central halogen atom. These molecules adopt a T-shape with a π-hole above the molecular plane and a σ-hole along the extension of the vertical of the T. A similar T-shape is characteristic of the AeX<small>₂</small>Y series where Ae is an aerogen/noble gas atom and Y is a chalcogen O or S. In all of these cases the σ-hole is deeper and forms a stronger bond with a NH<small>₃</small> base. Also studied is a set of MX<small>₂</small> and MX<small>₃</small> units where M refers to a transition metal atom. Despite a variety of molecular shapes, encompassing planar trigonal, T-shape, bent, and linear, there is only one sort of hole present on each M atom, either σ or π. Other sorts of molecules also contain only a π-hole although the shape allows the possibility in principle of a σ-hole as well.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 7","pages":" 921-930"},"PeriodicalIF":2.6,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}