Structural Chemistry最新文献

{"title":"Nobel laureate author László Krasznahorkai, the Alhambra, and quasicrystals","authors":"Istvan Hargittai","doi":"10.1007/s11224-026-02864-9","DOIUrl":"10.1007/s11224-026-02864-9","url":null,"abstract":"","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2333 - 2334"},"PeriodicalIF":2.3,"publicationDate":"2026-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950513","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical change: how quantum chemical resonance conceptions restore common-sense understanding of Schrödinger’s cat and Wigner’s impossible-life paradoxes","authors":"Frank Weinhold","doi":"10.1007/s11224-026-02819-0","DOIUrl":"10.1007/s11224-026-02819-0","url":null,"abstract":"<div><p>We address basic questions concerning the atomistic-level description of “chemical” materials and their “changes” in the framework of current quantum mechanical understanding of natural phenomena. In this framework, we show how modern quantum chemical analysis of chemical reaction mechanisms, based on Fukui’s intrinsic reaction coordinate (IRC) and the Pauling-like <i>bond order</i> descriptors of natural resonance theory (NRT), can serve to resolve the logical paradoxes of Schrödinger’s cat and Wigner’s “impossibility of life” proof in common-sense manner. </p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 5","pages":"2335 - 2342"},"PeriodicalIF":2.3,"publicationDate":"2026-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-026-02819-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148950498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On measuring localization and delocalization patterns in molecules","authors":"Eugene S. Kryachko","doi":"10.1007/s11224-026-02773-x","DOIUrl":"10.1007/s11224-026-02773-x","url":null,"abstract":"<div>\u0000 \u0000 <p>After a brief introduction about the quantum twentieth century, and about the year of 2025 as the international year of quantum theory and quantum technology, according to the United Nations resolution, we discuss the impact of the former and its two key narratives – <i>the observer and the measurement</i>—on quantum chemistry and its core concepts: the <i>bond</i>, <i>localization</i> and <i>delocalization</i>. We demonstrate that the latter two took the origin in the old quantum theory that started in 1900, in M. Planck’s hands. The above narratives were marked by J. Bell in his work “Against ‘measurement”, where he mentioned P.A.M. Dirac as the most distinguished of ‘why bother?’ers since P. Dirac in his paper “The Evolution of the Physicist’s Picture of Nature” considered the difficulties of quantum mechanics and divided them into two classes. Into the first one, he particularly attributed the problems of ‘observer’ and ‘measurement’ and suggested that these problems should be left for later. It is precisely the latter that is the goal of this work that splits into two sub-goals. The first is to construct a logically consistent chain of reasoning to link to the above narratives. The second is to propose a new scheme of quantum measurement based on the concept that the state of a quantum system necessarily changes under measurement, that put forward in the works of Fock, von Neumann and De Broglie, (In fact, this issue has recently been discussed in <b>Quora</b> (https://www.quora.com/; Mark John Fernee. “In quantum mechanics, is it true that the properties of a system are affected by the action of observation, or is it just another popular misdirection?” Speaking rigorously, the word ‘observation’ was corrected in the next lines as follows: “Yes, it is called measurement back-action. Ultimately, quantum theory is formulated in terms of interactions. An “observation” therefore must comprise some form of interaction. Any interaction changes the state of the system under consideration. There is no way around this. That said, there are caveats. If you search, you might come across so-called <i>interaction-free</i> measurements. These are a type of measurement that draws an inference from not detecting something, in a sense. The Elitzur-Vaidman bomb sensor is a well-known example of such measurements. In addition, there are also <i>weak</i> measurements, which are designed to minimally perturb the system under study.The bottom line is that there are no passive measurements in quantum theory. If you want any information about a system, you must interact with it.”) and many others and that aims to measure quantum chemical <i>localization</i> and <i>delocalization</i> patterns.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1641 - 1654"},"PeriodicalIF":2.3,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Shannon entropy-driven localization of molecular orbitals","authors":"Julio M. Hernández-Pérez,&nbsp;Minhhuy Hô","doi":"10.1007/s11224-026-02787-5","DOIUrl":"10.1007/s11224-026-02787-5","url":null,"abstract":"<div><p>We present a molecular orbital (MO) localization scheme based on an information-theoretic measure of orbital delocalization. The method minimizes a Shannon-type functional constructed from the squared orbital amplitudes using a quadratic form derived from a Taylor expansion. This leads to a simple and computationally efficient localization criterion that depends only on quartic overlap integrals, thereby avoiding the costly electron repulsion terms required in some conventional approaches. The resulting orbitals exhibit a systematic reduction in entropy relative to canonical MOs while preserving chemically meaningful features such as <span>(sigma )</span> and <span>(pi )</span> character. The method converges rapidly, particularly in ionic systems where the orbitals are already strongly localized, and shows a monotonic decrease of the rotation angles during the Jacobi sweeps, indicating stable numerical behavior.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1679 - 1687"},"PeriodicalIF":2.3,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quasi-local values and their standard deviation","authors":"Leon Cohen","doi":"10.1007/s11224-026-02792-8","DOIUrl":"10.1007/s11224-026-02792-8","url":null,"abstract":"<div><p>We consider local values in both classical physics and quantum mechanics. We first formulate the concept in classical physics using two equivalent approaches, and then attempt to apply the same procedure to local values in quantum mechanics. We briefly review the phase-space formulation of quantum mechanics, one of the standard approaches for obtaining local values. We discuss the transformation of variables for a standard probability distribution and contrast it with the transformation of quasi-distributions. We show that the transformation of variables for quasi-distributions does not work in the usual sense; it does not yield the correct quantum-mechanical marginals of the new variables. We therefore derive new quasi-distributions that indeed do satisfy the marginals and use them to obtain local values. In classical physics, local values are representable, that is, well defined, since they are derived from proper probability densities. However, in quantum mechanics, the corresponding quantities are generally not representable and often exhibit very peculiar behavior. In the classical case, one also considers the standard deviation of a local quantity. In the quantum case, their standard deviations have generally not been discussed, and we emphasize this issue in the present paper. Also, since there are infinitely many quasi-distributions, there are an infinite number of local values. We obtain explicit transformation equations for local values defined by different quasi-distributions.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1655 - 1677"},"PeriodicalIF":2.3,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) level","authors":"Mark A. Vincent,&nbsp;Paul L. A. Popelier","doi":"10.1007/s11224-026-02730-8","DOIUrl":"10.1007/s11224-026-02730-8","url":null,"abstract":"<div>\u0000 \u0000 <p>The Interacting Quantum Atoms (IQA) method offers a route to calculate, directly from the two-particle-density-matrix, electron correlation energies for a quantum topological atom interacting with itself and with other atoms in a given system. Here, we corroborate the energetic transferability, at CCSD(T) level, of a variety of functional groups as they appear in both small organic molecules and water-containing complexes: methyl, amine, hydroxyl, water, carbonyl, carboxyl, amide, methylene and triple bonds. The dependence of these atomic correlation energies upon variation of a dihedral angle is very small (0.1 kJ/mol), and that upon variation in bond length and angle reasonably small (units of kJ/mol for molecular dynamics-induced changes and tens of kJ/mol for extreme, manual changes). Overall, these findings give the green light for the machine learning of these physically-informed atomic properties. The beneficiary is the force field FFLUX, which will then be able to make predictions on dispersion effects, totally in line with the other types of IQA energy contributions that underpin it. Hence the familiar dispersion schemes that are typically bolted on become unnecessary.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1703 - 1718"},"PeriodicalIF":2.3,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13402256/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148597535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electron localization and delocalization: from fundamentals to applications","authors":"Chérif F. Matta","doi":"10.1007/s11224-026-02777-7","DOIUrl":"10.1007/s11224-026-02777-7","url":null,"abstract":"<div>\u0000 \u0000 <p>Electron localization and delocalization are fundamental concepts for interpreting chemical bonding, aromaticity, reactivity, spectroscopy, and the electronic properties of molecules and materials. This Guest Editorial introduces the theoretical framework underlying the Special Collection “<i>Electron Localization and Delocalization: From Fundamentals to Applications</i>” in <i>Structural Chemistry</i>. The many-electron wavefunction, the one-electron density, the pair density, and the exchange–correlation density are briefly discussed first, followed by the definitions of the localization and delocalization indices (LIs and DIs) used to quantify electron confinement within atomic basins and electron sharing between atoms in a molecule. The interdependence of these indices through the Bader summation rule is emphasized along with their casting into electron Localization–Delocalization Matrices (LDMs). The editorial also outlines the effect of electron correlation on these descriptors and highlights the breadth of topics represented in the collection, including conceptual and methodological advances, bonding and aromaticity, density-derived reactivity descriptors, electronic force fields, molecular design for optical and electronic function, crystalline and materials applications, correlated-electron and superconducting phenomena, and biologically relevant systems.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1627 - 1631"},"PeriodicalIF":2.3,"publicationDate":"2026-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural topology of the vector field of the electronic virial energy density gradient in relation to the electron-transfer-induced responsive phenomenon","authors":"Sergey V. Kartashov,&nbsp;Alina F. Saifina,&nbsp;Robert R. Fayzullin","doi":"10.1007/s11224-025-02650-z","DOIUrl":"10.1007/s11224-025-02650-z","url":null,"abstract":"<div>\u0000 \u0000 <p>In this short communication, we examine the vector field of the gradient of the electronic potential energy density, <span>(nabla!left[-v(mathbf{r})right])</span>, in the free 4,5-dichloro-1,2,3-dithiazolium chloride ion pair, in its crystalline form (Appel’s salt), in the picolinic acid N-oxide molecule, and in the hexagonal polymorph of boron nitride (h-BN). The superposition of this field, <span>(nabla!left[-v(mathbf{r})right])</span>, with the vector field of the electron density gradient <span>(nablarho(mathbf{r}))</span>, the total static force field <span>(mathcal{F}(mathbf{r}))</span>, and the electrostatic force field <span>(mathbf{F}_{text{es}}(mathbf{r}))</span> reveals a close correspondence in the spatial partitioning of physical space among the first three. In particular, for a typical polar covalent bond <span>(omega)</span>–<span>(alpha)</span>, where <span>(omega)</span> and <span>(alpha)</span> denote the nuclei of the electron-donor and electron-acceptor atoms, respectively, the atomic-like basin <span>(Omega_{W}^{omega})</span>, defined in <span>(nabla!left[-v(mathbf{r})right])</span> and associated with the <span>(omega)</span> nucleus, permeates into the neighboring atomic basin <span>(Omega_{S}^{alpha})</span>, defined in <span>(nablarho(mathbf{r}))</span> and associated with the <span>(alpha)</span> nucleus, thereby following the force-field pseudoatomic basin <span>(Omega_{P}^{omega})</span>, defined in <span>(mathcal{F}(mathbf{r}))</span> and associated with the <span>(omega)</span> nucleus. As is commonly the case for a polar noncovalent interatomic interaction <span>(omega)</span>···<span>(alpha)</span>, the corresponding permeation of <span>(Omega_{W}^{omega})</span> lags behind that of <span>(Omega_{P}^{omega})</span> or is virtually absent. Thus, at least for the compounds examined herein, the behavior of <span>(nabla!left[-v(mathbf{r})right])</span> tends to reproduce that of <span>(mathcal{F}(mathbf{r}))</span>, which—when analyzed jointly with <span>(nablarho(mathbf{r}))</span> and <span>(mathbf{F}_{text{es}}(mathbf{r}))</span>—may serve to discriminate between chemical bonds in which the contribution to the electronic charge transferred interatomically is predominantly covalent or predominantly noncovalent.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1969 - 1977"},"PeriodicalIF":2.3,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electron delocalization as a design principle in functional materials: from molecular structure to macroscopic properties","authors":"Debajit Dutta,&nbsp;Priyanka Dutta,&nbsp;Gobinda Prasad Chutia","doi":"10.1007/s11224-026-02769-7","DOIUrl":"10.1007/s11224-026-02769-7","url":null,"abstract":"<div>\u0000 \u0000 <p>Electron delocalization governs charge transport, optical absorption, magnetism, and catalytic behavior across organic, inorganic, and hybrid materials. Although delocalization is a foundational concept in quantum chemistry, existing reviews typically address it either through isolated descriptors or within specific material classes, leaving a gap in cross-scale design interpretation. This review presents a unified, mechanism-driven framework that explicitly links molecular-scale delocalization—arising from orbital overlap, aromatic stabilization, and electronic coupling—to macroscopic functionality, including mobility, exciton diffusion, redox stability, and spin communication. By critically comparing π-conjugated polymers, covalent and metal–organic frameworks, transition-metal dichalcogenides, and hybrid perovskites, we show how planarity, connectivity, stacking geometry, and metal–ligand hybridization control the magnitude, directionality, and coherence length of delocalized states. Quantitative descriptors spanning real-space, energetic, and band-structure formalisms (including ELF, EDDB, MCI, and band dispersion) are evaluated within a common interpretive context. Emerging machine-learning approaches that learn transferable delocalization signatures from electronic-structure data are discussed as complementary tools for predictive and inverse materials design. The review concludes by distilling cross-length-scale design heuristics that balance delocalization, stability, and scalability, positioning electron delocalization not merely as a diagnostic concept but as an actionable design principle for next-generation optoelectronic, catalytic, and quantum materials.</p>\u0000 </div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 4","pages":"1995 - 2022"},"PeriodicalIF":2.3,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148613470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Five phases of formamide formed from 0.1 to 1.8 GPa","authors":"Alice Dawson,&nbsp;Laura E. Budd,&nbsp;David R. Allan,&nbsp;Richard M. Ibberson,&nbsp;William G. Marshall,&nbsp;Simon Parsons","doi":"10.1007/s11224-026-02744-2","DOIUrl":"10.1007/s11224-026-02744-2","url":null,"abstract":"<div><p>Formamide, the simplest amide, forms an ambient-pressure crystal structure consisting of stacks of NH⋯O hydrogen-bonded layers. Here we report the effect of pressure extending to a maximum of 3.6 GPa on the crystal structures of formamide-<i>h</i>₃ and formamide-<i>d</i>₃ using single-crystal X-ray diffraction and neutron powder diffraction, revealing previously unrecognised but extensive phase diversity between ambient pressure and 1.81 GPa. The crystal structures of five distinct crystalline phases, designated I_α (the known ambient pressure phase), II, III, IV_β (also known from previous work) and V, have been determined. The pressures and isotopologues of the determinations were 0.20 GPa (for <i>h</i>₃ phase I_α), 0.20 and 0.36 GPa (for the <i>d</i>₃ and <i>h</i>₃ forms of phase II), 0.35 GPa (<i>d</i>₃ form of phase III), 0.43 and 0.78 GPa (for the <i>h</i>₃ and <i>d</i>₃ forms of IV_β) and 1.81 GPa (<i>d</i>₃ form of phase V). All phases contain NH⋯O hydrogen-bonded chain motifs, with phases III and IV_β being layered structures similar to I_α, but phases II and V forming 3-dimensional networks. The architectures are determined by whether a hydrogen-bonded chain utilises the oxygen lone pair cis or trans to the amide nitrogen and the orientations of the molecules. The phases conform to well-known topological types, I_α, II and IV_β being based on cubic close packing while phase V is a distorted form of the same topology, reflecting denser packing at elevated pressure. Phase III can be considered to have a body centred cubic topology. Pixel packing energy calculations show that competing H-bonding arrangements are energetically comparable even when they deviate from an ideal H-bonding geometry, while non-H-bonding contacts, including antiparallel stacking and aldehyde–aldehyde interactions, contribute additional stabilisation, also with notable geometric flexibility.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div><div><p>The simplest amide, formamide, forms no less than five different phases between ambient pressure and about 2 GPa.</p></div></div></figure></div></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"37 3","pages":"1149 - 1164"},"PeriodicalIF":2.2,"publicationDate":"2026-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-026-02744-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}