International Journal of Quantum Chemistry最新文献

{"title":"Scaling Properties of Net Information Measures for the Generalized Yukawa-Type and Potential","authors":"O. S. Oyun, K. J. Oyewumi, C. N. Isonguyo","doi":"10.1002/qua.70139","DOIUrl":"https://doi.org/10.1002/qua.70139","url":null,"abstract":"<div>\u0000 \u0000 <p>The dimensional analysis of the position and momentum variances-based quantum mechanical Heisenberg uncertainty measures was carried out for generalized Yukawa-type potential. The entropic information measures given by Shannon entropy sums and Fisher information products were obtained out for generalized Yukawa-type potential. It is interesting to observe that the Shannon entropy in position space, <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>S</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>r</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {S}_r $$</annotation>\u0000 </semantics></math>, increases and then decreases with the quantum number <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math>, suggesting a growth in delocalization due to a rapid increase in fluctuations. Likewise, the Shannon entropy in momentum space, <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>S</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>p</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {S}_p $$</annotation>\u0000 </semantics></math>, decreases and then increases with the quantum number <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math>, and vice versa. This unusual phenomenon may be explained by the parity restrictions inherent in the system. The Bialynicki-Birula and Mycielski (BBM) entropic uncertainty relation was verified to be saturated; however, the sum of the entropies increases with the quantum number <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math> up to a certain point and then decreases as <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math> continues to increase. We also found that the Fisher information accurately increases with the quantum number <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math>. The numerical results that support the validity of the scaling properties for Shannon entropy","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147567319","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":"Computational Investigation of Arylazo Sulfonates: Geometric, Electronic, and Nonlinear Optical Properties via TD-DFT","authors":"Yousif Hussein Azeeza,&nbsp;Rebaz Anwar Omer,&nbsp;Hawraz Ibrahim M. Amin,&nbsp;Rebaz Obaid Kareem,&nbsp;Luca Nicchio,&nbsp;Maurizio Fagnoni","doi":"10.1002/qua.70179","DOIUrl":"https://doi.org/10.1002/qua.70179","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, the TD-DFT method using the B3LYP functional (and CAM-B3LYP for UV–Vis analysis) and the 6-311+G(d,p) basis set was used to compute the optical reactivity of synthesized Arylazo Sulfonates (<b>1a–1j</b>) compounds in the gas phase, the solvent phase-ethanol, water, and acetonitrile medium. The geometric parameters, electronic structure, spectroscopic, and topological properties were determined and analyzed to elucidate the optical reactivity and charge-transfer behavior of the compounds. The energy gap, global hardness, Mulliken charges, softness, and Fukui functions were assessed to forecast reactivity changes in the <b>1j</b> compound in the gas phase, suggesting that electron promotion from HOMO to LUMO is more difficult, which has implications for biological activity and charge-transfer processes. Also, the electronic properties, including MEP, Fukui functions, UV spectroscopy, ELF, NLO, and RDG of the title compounds were thoroughly investigated to establish a comprehensive reactivity profile. The MEP revealed greener zones indicate an electrostatic potential of the examined compounds that is nearly neutral, exhibiting neither severe electrophilicity nor nucleophilicity; however, this neutral electrostatic potential does not exclude the presence of localized reactive sites. Based on NLO analyses, the <b>1a</b> compound has a first hyperpolarizability about 15.2 times greater than that of urea (0.373 × 10⁻³³ esu), demonstrating its high potential for nonlinear optical applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147567320","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":"Spin-Orbit Couplings vis-á-vis Complex Beyond Born-Oppenheimer Theory for Non-Abelian Systems: F+H\u0000 \u0000 \u0000 \u0000  \u0000 \u0000 2\u0000 \u0000 \u0000 \u0000 $$ {}_2 $$\u0000 as a Test Case","authors":"Priyanka Kumari,&nbsp;Rampal Pandey,&nbsp;Soumya Mukherjee","doi":"10.1002/qua.70176","DOIUrl":"https://doi.org/10.1002/qua.70176","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;In order to demonstrate static and dynamic properties of molecular species/processes/phenomena involving complex electron-nuclear couplings (namely, spin-orbit (SO) interactions), Complex Beyond Born-Oppenheimer (CBBO) theory has already been introduced for Abelian systems (two coupled electronic manifold) [&lt;i&gt;J. Chem. Theory Comput.&lt;/i&gt;, 2025, &lt;b&gt;21&lt;/b&gt;, 10166-10176], but the newly developed formulation needs to be generalized for non-Abelian cases involving three or more than three coupled electronic states. In this context, the triatomic reactive scattering system, F+H&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}_2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; can be considered as an excellent prototype system exhibiting profound non-adiabatic as well as SO couplings within the low-lying three electronic states (1&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}^2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;A&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;′&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}^{prime } $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, 2&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}^2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;A&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mo&gt;′&lt;/mo&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}^{prime } $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and 1&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ {}^2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;A&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mo&gt; &lt;/mo&gt;\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 7","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147566471","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":"Designing Bioinspired Multifunctional Hybrid Materials: A Theoretical Protocol for MIP@Estradiol-Like Steroids","authors":"Mateus A. Gonçalves,&nbsp;Thais A. Sales,&nbsp;Adilson C. da Silva,&nbsp;Teodorico C. Ramalho,&nbsp;Sérgio F. de Aquino","doi":"10.1002/qua.70174","DOIUrl":"https://doi.org/10.1002/qua.70174","url":null,"abstract":"<div>\u0000 \u0000 <p>Over the years, synthetic receptors have been utilized as sensor elements, presenting a viable alternative to natural receptors. That way, the rational design of these types of receptors is currently one of the most extensively researched topics in molecular recognition. Molecularly imprinted polymers (MIP) have become increasingly prominent in polymer chemistry due to their wide range of applications and ability to be used in various environments. Their high chemical and thermal stability makes them ideal for use in fields such as sensors, drug delivery systems, and environmental monitoring. Additionally, MIP can be tailored to recognize specific molecules, enhancing their functionality and effectiveness in targeted applications. Thus, the present work aims to carry out a rational design of an MIP with specific cavities to accommodate estradiol using computational tools. To achieve this, theoretical calculations were performed using the Gaussian 09 program with DFT theory at the wb97xd/6-31G(d,p) level, involving both optimization and frequency calculations. The main steps of an MIP preparation were simulated, and it was discovered that methacrylic acid (MAA) is the most suitable functional monomer for preparing MIP for estradiol, while EGDMA is found to be the optimal crosslinking agent due to its excellent performance in binding the target molecule effectively. Furthermore, the solvents acetonitrile and DMSO increase the stability of interactions between estradiol and functional monomer (Acrylic acid), being indicated when the objective is to attract or keep estradiol inside the MIP cavity. Finally, selectivity tests showed high affinity of the studied MIP for estradiol and chemically similar molecules. Furthermore, from a theoretical perspective, the computational analyses outlined in this paper provide a highly valuable protocol for predicting optimal experimental conditions. This has the potential to significantly reduce both the time and cost involved in preparing MIP. Additionally, it offers a systematic approach to enhance the efficiency of MIP preparation, thereby contributing to advancements in this field.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637081","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":"Electron Distributions of Molecular Domains: Canonical Ensemble and Charge Transfer Electronegativity Relationship","authors":"Roberto C. Bochicchio","doi":"10.1002/qua.70161","DOIUrl":"https://doi.org/10.1002/qua.70161","url":null,"abstract":"<div>\u0000 \u0000 <p>The principle of maximum entropy (MaxEnt) applies to the canonical ensemble related to the number of particles, known as the <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>N</mi>\u0000 </mrow>\u0000 <annotation>$$ mathcal{N} $$</annotation>\u0000 </semantics></math>-ensemble. This concept pertains to physical domains (or basins) that are treated as open systems capable of transferring charge through the exchange of electrons. In this context, fractional occupation numbers of electrons indicate a net charge, represented as <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>ν</mi>\u0000 </mrow>\u0000 <annotation>$$ nu $$</annotation>\u0000 </semantics></math>. This principle outlines the convex expansion of the density matrix (DM), based on three distinct electronic states: the neutral state and two ionic edge states, each with a charge limit of <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mo>±</mo>\u0000 <mi>q</mi>\u0000 </mrow>\u0000 <annotation>$$ pm q $$</annotation>\u0000 </semantics></math>. The coefficients of expansion and the charge transference fraction <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>ν</mi>\u0000 </mrow>\u0000 <annotation>$$ nu $$</annotation>\u0000 </semantics></math>, are crucial for understanding electron distribution. We express the quantities discussed as functions of the chemical potential derived from the statistical ensemble. Our analysis focuses on the donor and acceptor characteristics of different domains in relation to these parameters. The physical compatibility of the equilibrium states of the system is discussed within this statistical framework and the electronegativity of the domains is inferred from the physical behavior of the associated populations.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637042","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":"Theoretical Exploration Related to Excited State Behaviors for Bis-2,5-(2-Benzoxazolyl)-Naphthalenediol Fluorophore in Surrounding Solvents With Different Polarities","authors":"Zibo Shen,&nbsp;Chang Liu,&nbsp;Jiahe Chen,&nbsp;Jinfeng Zhao","doi":"10.1002/qua.70175","DOIUrl":"https://doi.org/10.1002/qua.70175","url":null,"abstract":"<div>\u0000 \u0000 <p>In this work, we investigate the excited-state intramolecular proton transfer (ESIPT) of the bis-2,5-(2-benzoxazolyl)-naphthalenediol (BYND) system theoretically based on density functional theory (DFT) and time-dependent density functional theory (TDDFT). We verify the hydrogen bond strengthening mechanism in the excited state by comparing the parameters of the two hydrogen bonds in <i>S</i>₀ and <i>S</i>₁ states. Through comparisons of the ∆<i>ρ</i> (<i>S</i>₁ − <i>S</i>₀) and ∆<i>E</i> (<i>S</i>₁ − <i>S</i>₀) values for the two hydrogen bonds across different solvents, we put forward the notion that the distinct responsiveness of the dual hydrogen bond motif to solvent polarity stems from the asymmetric molecular structure. Finally, we have elucidated that the excited-state double proton transfer (ESDPT) mechanism of the BYND system proceeds in a stepwise pathway (I → III → IV) based on an analysis of the potential energy surfaces (PESs) and energy barriers in various reaction pathways.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637050","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":"Mutual Interplay of Hydrogen–Hydrogen and Hydrogen–Halogen Interactions in NH2OH⋯HOX Complexes: A Quantum Chemical Study","authors":"Mohammadmehdi Moradkhani","doi":"10.1002/qua.70165","DOIUrl":"https://doi.org/10.1002/qua.70165","url":null,"abstract":"<div>\u0000 \u0000 <p>Hypohalous acids (HOX), as highly reactive atmospheric species, play a critical role in the catalytic cycles responsible for ozone layer depletion. In addition, these compounds possess strong oxidizing and antibacterial properties, which further highlight their significance; however, their intrinsic instability poses a major challenge for experimental investigations. Therefore, in this study, we employed quantum chemical calculations to evaluate the structural and electronic features of complexes formed between HOX and hydroxylamine (NH₂OH, HA). Our results revealed the formation of four optimized cyclic complexes: two stabilized through dual hydrogen–hydrogen interactions (HB–HB, structures I and III), and two stabilized by combined hydrogen–halogen interactions (HB–XB, structures II and IV). Energy decomposition analysis (EDA) further demonstrated that the electrostatic contribution plays a dominant role in the stabilization of all complexes. The nature and characteristics of these complexes were systematically examined and evaluated using natural bond orbital (NBO), atoms-in-molecules (AIM), molecular electrostatic potential (MEP), EDA, and non-covalent interaction (NCI) analyses.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 6","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147637127","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":"Modulating the Charge Transfer and Optoelectronic Properties of Quinacridone-Based A–D–A Solar Cell Materials by Benzothiadiazole Derivative Group Acceptors: A DFT Study","authors":"Pankaj Kumar Kushwaha,&nbsp;Sunil Kumar Srivastava","doi":"10.1002/qua.70169","DOIUrl":"https://doi.org/10.1002/qua.70169","url":null,"abstract":"<div>\u0000 \u0000 <p>This study presents the design and analysis of five acceptor–donor–acceptor (A–D–A) type donor molecules (<b>QABT1</b>–<b>QABT5</b>) by incorporating 2,1,3-benzothiadiazole (BT) derivatives as electron-withdrawing acceptor groups into a synthesized reference molecule (<b>R</b>) for organic solar cell (OSC) applications. Density functional theory (DFT) and time-dependent DFT (TD-DFT) methods were employed to explore the impact of acceptor modifications on the structural, electronic, optical, charge transport, and photovoltaic properties of the designed molecules. The results indicate that introducing strong electron-withdrawing groups significantly enhances overall device performance. The structural modifications lead to reduced HOMO–LUMO band gaps (2.02–2.36 eV), facilitating efficient charge transfer (CT) and extending the absorption spectra. All designed molecules exhibit broader and red-shifted absorption in both gaseous and solvent phases, along with lower optical band gaps and reduced exciton binding energies, improving exciton dissociation and charge transport efficiency compared to the reference molecule. Among the designed molecules, <b>QABT4</b> and <b>QABT5</b> emerge as the most promising candidates, exhibiting a small optical band gap (1.75 eV), extended excited-state lifetime (9.65 ns), and low reorganization energies for electrons (<i>λ</i>_<i>e</i> ∼97 meV) and holes (<i>λ</i>_ℎ ∼120 meV). Additionally, the strong push-pull mechanism results in efficient intramolecular CT, with above 85% CT excitations. These properties contribute to an enhanced short-circuit current density (J_sc ∼13.73 mA/cm²), high open-circuit voltage (V_oc ∼1.46 V) with minimal energy loss (0.57 eV), and a theoretical power conversion efficiency (PCE) up to ∼18%. These findings underscore <b>QABT4</b> and <b>QABT5</b> as promising candidates for high-performance OSCs, paving the way for next-generation optoelectronic applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147562708","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":"Calculation of Transport Properties of Polonium in Lead Bismuth Eutectic at High Temperature","authors":"Jisen Wu,&nbsp;Shangzhou Liu,&nbsp;Wenli Zhou,&nbsp;Jianyi Ma","doi":"10.1002/qua.70136","DOIUrl":"https://doi.org/10.1002/qua.70136","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, the protective gas Ar of lead bismuth eutectic (LBE) operating environment and the substances such as Po, Pb, Bi, Po₂, Bi₂, PbPo produced during LBE operation were divided into three-atom group (Po₂-Po, Po₂-Pb, Po₂-Bi, Bi₂-Po, Bi₂-Pb, Bi₂-Bi, PbPo-Po, PbPo-Pb, PbPo-Bi) and four-atom group (Po₂-Po₂, Po₂-Bi₂, Po₂-PbPo, Bi₂-Bi₂, Bi₂-PbPo, PbPo-PbPo). The intermolecular interaction potential of each component was calculated respectively, and the Lennard-Jones (L-J) parameters of each component were obtained according to the relevant formula. Based on these L-J parameters, the transport properties such as binary diffusion coefficient, viscosity coefficient, and thermal conductivity at high temperature were calculated. The results show that the well depth of each component of the three-atom group is much greater than that of the four-atom group, which results in the binary diffusion coefficient of each component of the three-atom group being much smaller than that of the four-atom group. In addition, it was found that the viscosity coefficient and thermal conductivity of the same substance seemed to have a fixed ratio, so we calculated the Prandtl number of Po₂ and Bi₂, and compared them with the Prandtl number of substances such as air, water, and argon, and found that the thermal conductivity of Po₂ and Bi₂ was better than that of water and argon, but slightly lower than that of air. Finally, we calculated the rate constant of reaction PbPo + Po → Po₂ + Pb in the temperature range of 400–2000 K at standard pressure (1.0 bar).</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147562574","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":"Construction of Novel Supramolecular CBe5@C50(D5h)-Cl10 Based on Planar Pentacoordinate Carbon","authors":"Yi-Xuan Liu,&nbsp;Hong-Liang Xu","doi":"10.1002/qua.70173","DOIUrl":"10.1002/qua.70173","url":null,"abstract":"<div>\u0000 \u0000 <p>The design and synthesis of fullerene-based supramolecules are of great scientific significance. In the present work, the planar pentacoordinate carbon skeleton CBe₅ has been embedded into C₅₀(<i>D</i>_<i>5h</i>) (<b>1</b>) to construct the supramolecular complex CBe₅@<b>1</b>, however, this embedding increases the steric hindrance between <b>1</b> and CBe₅ (the configuration of CBe₅ changed to be pentagonal pyramid). Inspired by the 2004 synthesis of <b>1-</b>Cl₁₀ (<i>Science</i> <b>2004</b>, <i>304</i>, 699), where ten Cl atoms effectively passivated the reactive sites of <b>1</b>, the novel supramolecular complex CBe₅@<b>1-</b>Cl₁₀ with the planar pentacoordinate carbon skeleton CBe₅ was successfully designed. Further, the adaptive natural density partitioning (AdNDP) analysis shows that the presence of Cl₁₀ expands the range of electron delocalization and forms five 5c-2e <i>σ</i>-bonds between <b>1</b> and Be. Subsequently, we employed the energy decomposition to find that charge interaction and polarization dominate the intermolecular forces in both CBe₅@<b>1</b> and CBe₅@<b>1-</b>Cl₁₀, the overlap degree of the electron cloud is relatively high, and the spatial steric obstruction causes a strong repulsion in CBe₅@<b>1</b>, however, with external Cl substitution, electrostatic and polarization effects are weakened while electron delocalization is enhanced for CBe₅@<b>1-</b>Cl₁₀. Furthermore, the incorporation of Cl₁₀ also results in notable alterations in the charge distribution and aromaticity of the system. And infrared and UV–vis spectrums can be used by the experimentalists to identify this novel saucer-shape supramolecular complex CBe₅@<b>1-</b>Cl₁₀. It is hoped that this work will open up a brand-new path for the structural innovation and application of supramolecular materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147569583","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}