Journal of Computational Chemistry最新文献

{"title":"Correction to “Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivative”","authors":"","doi":"10.1002/jcc.70205","DOIUrl":"https://doi.org/10.1002/jcc.70205","url":null,"abstract":"<p>A. Abel Idrice et al., <i>“</i>Bonding Evolution Theory Study of the [3+2] Cycloaddition Reaction Between Benzonitrile Oxide and Ethylenic Derivative,” <i>Journal of Computational Chemistry</i> 46 (2025): e70164, https://doi.org/10.1002/jcc.70164.</p><p>The error was in the way the names of three of the authors appeared in the published version. The names appeared as Andrés Juan, Olivia Mónica, and Safont Vicent S., and this is incorrect.</p><p>The correct way in which the names should appear is Juan Andrés, Mónica Oliva, and Vicent S. Safont. The online version of this article has been corrected accordingly.</p><p>We apologize for this error.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 22","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70205","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144807529","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":"BenchQC: A Benchmarking Toolkit for Quantum Computation","authors":"Nia Pollard,&nbsp;Kamal Choudhary","doi":"10.1002/jcc.70202","DOIUrl":"https://doi.org/10.1002/jcc.70202","url":null,"abstract":"<div>\u0000 \u0000 <p>The Variational Quantum Eigensolver (VQE) is a widely studied hybrid classical-quantum algorithm for approximating ground-state energies in molecular and materials systems. This study benchmarks the performance of the VQE for calculating ground-state energies of small aluminum clusters (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>Al</mtext>\u0000 <msup>\u0000 <mrow></mrow>\u0000 <mrow>\u0000 <mo>−</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Al}}^{-} $$</annotation>\u0000 </semantics></math>, <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>Al</mtext>\u0000 <msub>\u0000 <mrow></mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Al}}_2 $$</annotation>\u0000 </semantics></math>, and <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>Al</mtext>\u0000 <msubsup>\u0000 <mrow></mrow>\u0000 <mrow>\u0000 <mn>3</mn>\u0000 </mrow>\u0000 <mrow>\u0000 <mo>−</mo>\u0000 </mrow>\u0000 </msubsup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Al}}_3^{-} $$</annotation>\u0000 </semantics></math>) within a quantum-density functional theory (DFT) embedding framework, systematically varying key parameters: (I) classical optimizers, (II) circuit types, (III) number of repetitions, (IV) simulator types, (V) basis sets, and (VI) noise models. All calculations were performed using quantum simulators to evaluate VQE performance under both idealized and noise-augmented conditions. Our findings demonstrate that certain optimizers converge efficiently, while circuit choice and basis set selection have a marked impact on energy estimates, with higher-level basis sets closely matching classical computation data from Numerical Python Solver (NumPy) and Computational Chemistry Comparison and Benchmark DataBase (CCCBDB). To approximate realistic conditions, we employed IBM noise models to simulate the effects of hardware noise. The results showed close agreement with CCCBDB benchmarks, with percent errors consistently below 0.2%. The results demonstrate that VQE can approximate energy estimates under simulated conditions for small aluminum clusters and highlight the importance of optimizing quantum-DFT parameters to balance computational cost and precision. This work contributes to ongoing efforts to benchmark VQE in practical settings and lays the groundwork for future benchmarking tools for quantum chemistry and materials applications.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 21","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144767330","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":"Enhancing Empirical Energy Functions Using Physics- and Machine Learning-Based Extensions: Structure, Dynamics and Spectroscopy of Modified Benzenes","authors":"Kham Lek Chaton,&nbsp;Markus Meuwly","doi":"10.1002/jcc.70162","DOIUrl":"https://doi.org/10.1002/jcc.70162","url":null,"abstract":"<p>The effects of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X-Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl-PhOH). Introducing electrostatic models based on minimal distributed charges (MDCM) instead of usual atom-centered point charges (PCs) to realistically describe features such as <i>σ</i>−holes yields overestimated hydration free energies unless the van der Waals parameters are reparametrized. Scaling van der Waals ranges by 10% to 20% for three Cl-PhOH and most X-Bz yield results within experimental error bars, which is encouraging, whereas for benzene (H-Bz) PC-based models are sufficient. Replacing the bonded terms by a neural network-trained energy function featuring fluctuating atom-centered PCs also yields qualitatively correct hydration free energies, which can be brought into agreement with experiments within error bars after adaptation of the van der Waals parameters. The infrared spectroscopy of Cl-PhOH is rather well captured by all models, although the ML-based energy function performs somewhat better in the region of the framework modes. The present work finds that refinements of empirical energy functions for targeted applications are a meaningful way toward more quantitative and physics-based simulations. At the same time, empirical energy functions have matured to a remarkable degree, at least for the species considered in the present work.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 21","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70162","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144764049","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":"Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy Systems","authors":"Hudabia Murtaza,&nbsp;Quratul Ain,&nbsp;Abhinav Kumar,&nbsp;Atif Mossad Ali,&nbsp;Ankit Dilipkumar Oza,&nbsp;Junaid Munir","doi":"10.1002/jcc.70199","DOIUrl":"https://doi.org/10.1002/jcc.70199","url":null,"abstract":"<div>\u0000 \u0000 <p>Bandgap engineering is the process of modifying a material's electronic structure to optimize its bandgap for specific applications. Applying pressure is an effective technique to alter a material's physical properties to meet device requirements. In this manuscript, we have investigated the impact of bandgap engineering through pressure application on the physical characteristics of AcGaO₃. Using the Wien2K code and the FP-LAPW method, we evaluated the material's properties under pressures ranging from 0 to 30 GPa, with additions of 5 GPa in each calculation. The Modified Becke-Johnson approximation was employed to accurately account for exchange-correlation effects. The elastic constants show a significant decrease with increasing pressure, indicating a reduction in the material's resistance to external strain. Lower speed values of the elastic waves suggest that the atomic bonding becomes weaker as the pressure is enhanced. Similarly, the Debye and melting temperatures decline as pressure increases. Electronic properties reveal a reduction in the indirect bandgap, while optical properties exhibit a shift from the higher energy region to the lower energy region under elevated pressures. The optical properties report a significant reduction in the polarization ability, absorption, and conductivity as the pressure is increased. This approach opens new possibilities for technological applications, as AcGaO₃'s reduced bandgap and optical characteristics in the visible area make it an attractive contender for next-generation optoelectronic and energy storage devices.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 21","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144758650","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":"Big-Data Analysis of Geometric Descriptors as Efficient Predictors of Energetic Stability in Nonplanar Polycyclic Aromatic Hydrocarbons","authors":"Kasimir P. Gregory,&nbsp;Amir Karton","doi":"10.1002/jcc.70198","DOIUrl":"https://doi.org/10.1002/jcc.70198","url":null,"abstract":"<p>Accurate, efficient stability predictors are essential for understanding isomer formation in polycyclic aromatic hydrocarbons (PAHs), with implications for pollution toxicity and carbon-material design, holding broad environmental and technological significance. Recently, a benchmark study demonstrated that PBE0-D4 reproduces CCSD(T)-level isomerization energies for 335 PAHs with a mean absolute deviation (MAD) of 0.67 kcal mol⁻¹. Here, we apply the PBE0-D4/6-31G(2df,p) level of theory to 38,264 PAH isomers from the COMPAS-3x database and identify fast, geometry-based parameters that predict isomer stability. The total dihedral deviation (Σ_Dihedral) provides a cost-free nonplanarity metric yielding a mean absolute deviation (MAD) of 3.6 kcal mol⁻¹, outperforming maximal <i>z</i>-displacement (MAD = 4.8 kcal mol⁻¹) and the Harmonic Oscillator Model of Aromaticity (HOMA; MAD = 5.3 kcal mol⁻¹). A combined Σ_Dihedral–HOMA model reduces the MAD to 2.5 kcal mol⁻¹, and adding a fitted semiempirical xTB correction further lowers the MAD to 0.8 kcal mol⁻¹. We implement these descriptors in the PAH Automated Property Scanner (PAHAPS) web tool, enabling rapid estimation of PAH isomer energies from molecular coordinates without intensive quantum calculations. This integrated approach facilitates large-scale screening and efficient design of stable PAH isomers for environmental and materials applications.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 21","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70198","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144751593","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":"Feasibility of Combining Biomolecular Conformational Sampling Techniques for Molecular Dynamics Simulation","authors":"Jinzen Ikebe,&nbsp;Hidetoshi Kono","doi":"10.1002/jcc.70192","DOIUrl":"https://doi.org/10.1002/jcc.70192","url":null,"abstract":"<p>We assess the feasibility of combining two advanced molecular dynamics techniques for efficient biomolecular conformational sampling: the generalized ensemble method for enhancing conformational sampling in partial systems (GEPS), such as ALSD and REST2, which dynamically modulate atomic charges in selected regions, and the zero-multipole summation method (ZMM), which efficiently computes electrostatic interactions assuming local electrostatic neutrality. To address whether charge variation in GEPS violates the fundamental assumption of ZMM, we compared conformational ensembles obtained using GEPS combined with either ZMM or a conventional electrostatic calculation method. Our results demonstrate that GEPS and ZMM can be effectively combined without introducing systematic bias. Additionally, we identified a potential limitation of ZMM: in highly polarized systems, it may fail to capture long-range electrostatic repulsion, potentially leading to artifacts. These findings support the practical use of GEPS with ZMM for conformational sampling; however, caution is warranted when applying ZMM to systems with highly delocalized electrostatics.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 20","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70192","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725398","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":"Assessing the Catalytic Potential of Novel ADAP-M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition Reactions","authors":"Ali A. Khairbek,&nbsp;Maha I. Al-Zaben,&nbsp;Renjith Thomas","doi":"10.1002/jcc.70194","DOIUrl":"https://doi.org/10.1002/jcc.70194","url":null,"abstract":"<div>\u0000 \u0000 <p>This study investigated the catalytic potential of novel alkoxydiaminophosphine-metal (ADAP-M, M = Cu, Ag, Au) complexes in [3 + 2] cycloaddition (32CA) reactions, specifically for synthesizing 1,2,3-triazoles through metal-assisted azide–alkyne cycloaddition (MAAC). Density functional theory (DFT) was used to evaluate the electronic and structural properties of these complexes to determine their catalytic efficiency. The ADAP ligand is crucial for reducing the activation energy and stabilizing intermediates, thereby enhancing catalysis. The study compared mononuclear and binuclear pathways and revealed that ADAP-Cu complexes, especially in binuclear forms, presented the most favorable energy profiles with significant barrier reductions due to cooperative copper interactions. In contrast, ADAP complexes with silver and gold exhibit higher activation energies and lower efficiency. The role of the solvent was also examined, revealing that toluene increases the energy barriers in metal-catalyzed reactions. These findings emphasize the superior catalytic efficiency of copper-based ADAP complexes and the impact of solvent choice on reaction dynamics, offering insights for advanced catalytic system design in organic synthesis.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 20","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144717047","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":"Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential","authors":"Evelio Francisco,&nbsp;Ángel Martín Pendás,&nbsp;Dimas Suárez","doi":"10.1002/jcc.70188","DOIUrl":"https://doi.org/10.1002/jcc.70188","url":null,"abstract":"<p>This work presents a robust and efficient algorithm for exhaustively determining the critical points (CPs) of the molecular electrostatic potential (MEP) in 3D space. By combining Newton's method with a systematic physical space sampling strategy, we locate all CPs (maxima, minima, and saddle points) for both exact quantum-chemical MEPs and their tricubic interpolated approximations. The method is validated using a test function with known CPs and applied to a diverse set of molecules, including neutral systems, ions, and noncovalent complexes from the S66 and IONIC-HB datasets. Our results demonstrate that the interpolated MEP faithfully reproduces the topology of the exact potential in most cases, with minor discrepancies arising near nuclear positions or in regions of low gradient. The algorithm's efficiency (2–7<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mo>×</mo>\u0000 </mrow>\u0000 <annotation>$$ times $$</annotation>\u0000 </semantics></math> faster for interpolated calculations) and robustness make it suitable for large-scale analyses of MEP topologies, offering insights into chemical reactivity and noncovalent interactions.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 20","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70188","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144717049","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":"Peri-Fused Six-Membered Cyclic Nitrenium Ions (PCNIs): Electronic Structure and Aromaticity","authors":"Lahu N. Dayare,&nbsp;Astha Gupta,&nbsp;Kanika Manchanda,&nbsp;Prasad V. Bharatam","doi":"10.1002/jcc.70197","DOIUrl":"https://doi.org/10.1002/jcc.70197","url":null,"abstract":"<div>\u0000 \u0000 <p>Cyclic nitrenium ions (CNIs) with five and seven-membered rings are well known, but the CNIs with six-membered rings are rare. Only a few are known as peri-fused six-membered cyclic nitrenium ions (PCNIs) and they are reported to be nitrogen Lewis acids. Preliminary electronic structure analysis indicated that the electronic properties of PCNIs somewhat deviate from the other CNIs (five or seven-membered). Further, these ring systems proved to be non-aromatic (in the triazine ring), whereas the five and seven-membered analogs are aromatic. In this work, an electronic structure analysis was carried out on the newly designed PCNIs to understand their characteristic features. Several analogs of these species were designed to identify PCNIs with improved electronic stability. The PCNIs are electrophilic because of the empty p orbital and the formal positive charge at the central nitrogen atom. The Lewis acidic character of known and designed PCNIs has been evaluated in terms of hydride ion affinity (HIA), fluoride ion affinity (FIA), ΔH_PMe3 and ΔH_NHC values. This work helped identify a set of new PCNIs whose electronic stability and Lewis acidity parameters are significantly high. Further, a few of these systems were found to be aromatic in all three rings with notable negative NICS(1) values.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 20","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144717046","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":"Revealing the Effect of Hindered Weak Electrostatic Interactions of the Alkane Chain Length in the Imidazolium Chloride Ionic Liquids: A Molecular Electrostatic Potential Study","authors":"Mary S. Richardson,&nbsp;Ava Augustine,&nbsp;Nilesh R. Dhumal","doi":"10.1002/jcc.70196","DOIUrl":"https://doi.org/10.1002/jcc.70196","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;The molecular electrostatic potential (MEP) provides the electron-rich and deficient regions within the molecular system, which enables the prediction of the noncovalent electrostatic interactions with other molecules. The alkane group attached to the nitrogen atom of the imidazolium ring plays an important role in the stabilization of ion pairs through electrostatic interactions such as hydrogen bonding. An inverse correlation between the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;C&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;H&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;C&lt;/mi&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;mtext&gt;⋯&lt;/mtext&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;Cl&lt;/mtext&gt;\u0000 &lt;/mrow&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;$$ {mathrm{C}}_2-{mathrm{H}}_{C2}cdots {mathrm{C}mathrm{l}}^{-} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; distance and the MEP at minimum near the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;Cl&lt;/mtext&gt;\u0000 &lt;/mrow&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;$$ {mathrm{Cl}}^{-} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; anion revealed the presence of weak noncovalent electrostatic interactions between the positive potential of alkane chain hydrogen and the electron density of the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;Cl&lt;/mtext&gt;\u0000 &lt;/mrow&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;$$ {mathrm{Cl}}^{-} $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; anion. Consequently, a blue shift is noticed for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msub&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mtext&gt;C&lt;/mtext&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;/msub&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;msub&gt;\u0000 ","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 20","pages":""},"PeriodicalIF":3.4,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144717048","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}