Chemistry - An Asian Journal最新文献_第3页

BSA-Stabilized Silver Nanoclusters Enhanced Fluorescence of a Dicyanoisophorone Derivative With o-Vanillin for Sensitive Detection of Hydrogen Sulfide (H2S) bsa稳定银纳米团簇增强双氰异佛洛酮衍生物与邻香兰素的荧光敏感性检测硫化氢（H2S）。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-24 DOI: 10.1002/asia.70999

Rajanee Nakum, Suban K Sahoo

{"title":"BSA-Stabilized Silver Nanoclusters Enhanced Fluorescence of a Dicyanoisophorone Derivative With o-Vanillin for Sensitive Detection of Hydrogen Sulfide (H2S)","authors":"Rajanee Nakum, Suban K Sahoo","doi":"10.1002/asia.70999","DOIUrl":"10.1002/asia.70999","url":null,"abstract":"<div>\u0000 \u0000 The endogenous hydrogen sulfide (H2S) is a vital signaling molecule and plays an important role in the physiological processes. Its abnormal level can cause various detrimental effects. Thus, there is a bourgeoning need to develop facile and sensitive methods for detecting H2S in various biological samples. Herein, a fluorescence-based sensing platform has been developed for the ultrasensitive detection of H2S using an aggregation-induced emission (AIE) active dicyanoisophorone derivative with o-vanillin (DSVL). AIE luminogen (AIEgen) fluorescence emission at 530 nm was quenched selectively by H2S, which enables its detection with a detection limit of 3.88 µM. Interestingly, when the probe DSVL was interacted with bovine serum albumin-stabilized silver nanoclusters (BSA-AgNCs), the formation of nanocomposite BSA-AgNCs_DSVL resulted a significant enhancement in the relative quantum yield of DSVL from 31.88% to 83.84%. The highly fluorescent nanocomposite BSA-AgNCs_DSVL showed an improved sensitivity with the detection limit down to 0.86 nM. Finally, the analytical utility was examined by detecting H2S in real samples, such as blood serum and vegetable extracts.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149035798","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}

引用次数: 0

Anisotropic Thermal Expansion of a Cationic Copper-Based Metal–Organic Framework 阳离子铜基金属-有机骨架的各向异性热膨胀。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-23 DOI: 10.1002/asia.71003

Mingxuan Pang, Huichen Liu, Kangshuai Geng, Yupei Sun, Long Chen, Hongwei Hou

{"title":"Anisotropic Thermal Expansion of a Cationic Copper-Based Metal–Organic Framework","authors":"Mingxuan Pang, Huichen Liu, Kangshuai Geng, Yupei Sun, Long Chen, Hongwei Hou","doi":"10.1002/asia.71003","DOIUrl":"10.1002/asia.71003","url":null,"abstract":"<div>\u0000 \u0000 Metal–organic frameworks (MOFs) provide a versatile platform for investigating negative thermal expansion (NTE), owing to their modular design and inherent framework flexibility. A cationic {[Cu(L)0.5(bpe)(H2O)](NO3)·(H2O)0.5}n (Cu-MOF), assembled from the flexible hinge-like ligand 1,1’-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxypyridinium) (H4LCl2) and 4,4’-vinylenedipyridine (bpe), is investigated as a model system for anisotropic thermal expansion. Variable-temperature powder x-ray diffraction (VT-PXRD) from 100 to 300 K demonstrates distinct anisotropy in the thermal expansion behavior of Cu-MOF, with positive expansion along the a- and c-axes and negative expansion along the b-axis. Variable-temperature single-crystal x-ray diffraction (VT-SCXRD) reveals that, with increasing temperature, hinge-like deformation of L2− shortens the effective length of L2−, leading to contraction of the lattice along the b-axis and expansion along the a- and c-axes. Transverse bpe vibrations provide flexibility for the framework adjustment along the a and c directions. NO3− motion alters the hydrogen bond with coordinated water, thereby affecting Cu─O coordination. Changes in L2−, bpe, and NO3− are linked through changes in the CuO3N2 coordination geometry, collectively contributing to the anisotropic thermal expansion of the Cu-MOF. This work highlights how ligand flexibility and guest–framework interactions influence thermal expansion, offering new guidance for the design of MOFs with tunable thermal expansion properties.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023332","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}

引用次数: 0

NiFeS2 Nanozymes Derived From Ni–Fe Layered Double Hydroxide Precursor Using Thermal Decomposition Method: A Study on Their Peroxidase-Mimicking Properties 热分解法制备Ni-Fe层状双氢氧前驱体NiFeS2纳米酶：模拟过氧化物酶性能的研究

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-23 DOI: 10.1002/asia.70994

Sanjna Sahu, Pethaiyan Jeevanandam

{"title":"NiFeS2 Nanozymes Derived From Ni–Fe Layered Double Hydroxide Precursor Using Thermal Decomposition Method: A Study on Their Peroxidase-Mimicking Properties","authors":"Sanjna Sahu, Pethaiyan Jeevanandam","doi":"10.1002/asia.70994","DOIUrl":"10.1002/asia.70994","url":null,"abstract":"<div>\u0000 \u0000 In the present work, NiFeS2 nanoparticles were synthesized using NiFe-LDH (layered double hydroxide) as a precursor via a thermal decomposition method. The NiFe-LDH was converted into NiFeS2 nanoparticles at 200°C in diphenyl ether or 1-octadecene using two different sulfur sources (thioacetamide and thiourea). The formation of pure pyrite phase of NiFeS2 nanoparticles was proved by powder X-ray diffraction, while transmission electron microscopy (TEM) studies revealed nearly spherical, and well-dispersed NiFeS2 nanoparticles. X-ray photoelectron spectroscopy proved the presence of Ni2+, Ni3+, Fe3+, and S22– in the NiFeS2 nanoparticles. Optical characterization, using UV–vis diffuse reflectance spectroscopy, revealed that the NiFeS2 nanoparticles possess a narrow band gap (1.30–1.46 eV). The magnetic properties of NiFeS2 nanoparticles reveal paramagnetic behavior at 300 K and weak ferromagnetic characteristics at 5 K. Notably, the NiFeS2 nanoparticles exhibit intrinsic peroxidase-like activity. Under the experimental conditions employed in the present study, the NiFeS2 nanoparticles show enhanced catalytic efficiency compared to natural HRP and reported analogous nanozymes. Among the synthesized NiFeS2 nanoparticles, the NFS-DPE-TAA exhibits superior catalytic activity and demonstrates its applicability as a nanozyme-based colorimetric probe for H2O2 sensing.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149023292","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}

引用次数: 0

Functional Group Spatial Arrangement in Cationic Polymeric Nanotraps for Selective Perrhenate Anion Capture 阳离子聚合物纳米陷阱中官能团的空间排列，用于选择性捕获高氯酸盐阴离子。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-21 DOI: 10.1002/asia.70995

Xiaorui Li, Jiahong Yang, Wenping Liu, Haiying Wang, Yu Zhang, Xinhui Deng, Linfeng Jin, Huan Li, Changqing Su, Yiming Li, Thamraa AlShahrani, Shengqian Ma

{"title":"Functional Group Spatial Arrangement in Cationic Polymeric Nanotraps for Selective Perrhenate Anion Capture","authors":"Xiaorui Li, Jiahong Yang, Wenping Liu, Haiying Wang, Yu Zhang, Xinhui Deng, Linfeng Jin, Huan Li, Changqing Su, Yiming Li, Thamraa AlShahrani, Shengqian Ma","doi":"10.1002/asia.70995","DOIUrl":"10.1002/asia.70995","url":null,"abstract":"<div>\u0000 \u0000 The selective capture of specific anions from complex wastewater remains a critical challenge in resource recovery. Although cationic polymers can adsorb anions through ion exchange, the influence of the spatial arrangement of the functional group on their selectivity is not well understood. In this study, two imidazolium-based cationic polymers with ortho- and para-substituted spatial arrangements (denoted as CPN-oVIm-Cl and CPN-pVIm-Cl) were synthesized, and their efficacy in the selective adsorption of perrhenate was comparatively studied. Both materials exhibit high adsorption capacities for perrhenate, reaching over 1200 mg g−1, along with rapid adsorption kinetics. A key finding is that CPN-pVIm-Cl shows significantly superior selectivity toward ReO4− in the presence of multicharged competing anions such as SO42− and AsO43−, compared to CPN-oVIm-Cl. Mechanistic studies indicate that the uniformly distributed charges in the para-substituted polymer enhance specific recognition, whereas the locally concentrated charges in the ortho-substituted analogue reduce selectivity. This work highlights the spatial arrangement of functional groups as a key factor in tuning ion selectivity, offering a new perspective for designing high-performance adsorbents.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149015001","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}

引用次数: 0

Mg-Based Micromotor Enhanced Targeted Delivery and DESI Mass Spectrometry Imaging of Canagliflozin 镁基微电机增强卡格列净靶向递送和DESI质谱成像。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-21 DOI: 10.1002/asia.70998

Jing Li, Yuliang Chen, Wenjuan Liu, Xiaoyong Zhao, Juan Gui, Qiuyu Wei

{"title":"Mg-Based Micromotor Enhanced Targeted Delivery and DESI Mass Spectrometry Imaging of Canagliflozin","authors":"Jing Li, Yuliang Chen, Wenjuan Liu, Xiaoyong Zhao, Juan Gui, Qiuyu Wei","doi":"10.1002/asia.70998","DOIUrl":"10.1002/asia.70998","url":null,"abstract":"<div>\u0000 \u0000 Desorption electrospray ionization (DESI) mass spectrometry (MS) is an increasingly indispensable tool for the analysis and imaging of drug molecules. However, the drug tracked by DESI MS is subjected to poor signal sensitivity due to the low drug dosage and tissue distribution. In this work, a Mg-based micromotor active drug delivery carrier (Mg/PLGA/CANA/CHI) was proposed for the successful encapsulation of canagliflozin (CANA). Compared to the persral and passive drug administration, this active drug delivery vector significantly improved the sensitivity for renal detection of CANA at m/z 489.1378 and 479.1089, determined as [CANA+HCOO]− and [CANA+Cl]− by both UPLC-HRMS and DESI MS. Furthermore, the drug delivery carrier was adopted for the DESI MS imaging (DESI MSI) of CANA in the mouse kidney section, which resulted in higher sensitivity than those with persral and passive drug administration attributed to the intensive micromotor‑enhanced gastric mucosal adhesion, thus contributing to high oral bioavailability. Meanwhile, this Mg-based micromotor has no interference with MS and MSI detection of the drug. Overall, the strategy of combining the active drug delivery of Mg-based micromotors with mass spectrometry detection provides a new method for the detection of low-dose drugs, their localization in tissues, and the evaluation of therapeutic efficacy.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149015056","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}

引用次数: 0

Nickel-Catalyzed Formal [3+2+2] Cycloadditions of Bis(trimethylsilyl)cyclopropanone With Diynes: A Concise Approach to Functionalized Hydroazulene Derivatives 镍催化双（三甲基硅基）环丙酮与双炔的正式[3+2+2]环加成：一种功能化氢偶氮烯衍生物的简明方法。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-20 DOI: 10.1002/asia.70992

Yuki Sato, Sayaka Ohrui, Masanori Tayu, Mutsuki Kato, Satoshi Yagi, Kuniyoshi Miki, Keiyo Nakai, Mitsuhisa Yamano, Nozomi Saito

{"title":"Nickel-Catalyzed Formal [3+2+2] Cycloadditions of Bis(trimethylsilyl)cyclopropanone With Diynes: A Concise Approach to Functionalized Hydroazulene Derivatives","authors":"Yuki Sato, Sayaka Ohrui, Masanori Tayu, Mutsuki Kato, Satoshi Yagi, Kuniyoshi Miki, Keiyo Nakai, Mitsuhisa Yamano, Nozomi Saito","doi":"10.1002/asia.70992","DOIUrl":"10.1002/asia.70992","url":null,"abstract":"<div>\u0000 \u0000 Hydroazulene derivatives are significant structural motifs found in natural products and functional organic molecules, and it is important to develop efficient methods for their preparation. In this study, we report the development of formal [3+2+2] cycloaddition chemistry involving 1,6-diynes and cis-2,3-bis(trimethylsilyl)cyclopropanone as a new synthetic approach to functionalized hydroazulene derivatives. The hydroazulene framework is efficiently constructed using the developed reaction, with synthetically versatile functional groups introduced in a single operation. An unusual rearrangement process consistent with a formal [1,7]-silyl migration from the C7 to C6 position of the hydroazulene framework was observed during the course of the transformation. The synthetic utility of the proposed method is demonstrated by further transforming the resulting silylated hydroazulene derivatives into a variety of versatile building blocks. This study provides a new strategy for constructing and functionalizing hydroazulene skeletons as well as new insight into the reactivities of cyclopropanone-derived intermediates.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149011670","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}

引用次数: 0

Recent Advances in Solvent-Free Sonogashira Coupling 无溶剂Sonogashira偶联的研究进展。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-20 DOI: 10.1002/asia.70993

Baolei Huang, Yue Zhang, Yan Zhang, Xianqing Zhang, Caixia Xie, Hui Liu

引用次数: 0

Metal–Organic Frameworks Confined Within Covalent-Organic Frameworks: Advances & Perspectives 局限于共价有机框架的金属有机框架：进展与展望。

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-17 DOI: 10.1002/asia.70991

Zhiyi Yu, Qixiang Xu, Mingliang Du, Shuanglong Lu

{"title":"Metal–Organic Frameworks Confined Within Covalent-Organic Frameworks: Advances & Perspectives","authors":"Zhiyi Yu, Qixiang Xu, Mingliang Du, Shuanglong Lu","doi":"10.1002/asia.70991","DOIUrl":"10.1002/asia.70991","url":null,"abstract":"<div>\u0000 \u0000 The concept of MOF-in-COF (metal–organic frameworks confined within covalent-organic frameworks) refers to a class of hybrid materials in which MOF structures are confined in a pearl-like chain of unit cells within the 1D channels of 2D COFs. This review summarizes the emergence and recent advances in the development of MOF-in-COF materials, focusing on topics such as the synthesis strategies aimed at achieving specific pore structures and functionalities, particularly in gas separation and ion conduction applications. The tailored pore structure of MOF-in-COF materials imparts two distinctive features: a pore size smaller than that of the basal COF and a modulated internal surface environment within the pores. These unique characteristics enable the synergy of precise molecular sieving and efficient ion transport. Consequently, MOF-in-COFs have been explored as selective gas separation membranes and ion-sieving materials. This perspective article provides an outlook on the future development and potential applications of MOF-in-COF structures, based on their reported properties and current applications.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148987178","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}

引用次数: 0

Occurrence, Stabilization, and Emerging Functions of the Early-Transition Metal Oxyanions Including Polyoxometalates in Various Complex Structures 包括多金属氧酸盐在内的早期过渡金属氧阴离子在各种复杂结构中的出现、稳定和新功能

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-16 DOI: 10.1002/asia.70988

Anubha Rajput, Laxmikanta Mallick, Biswarup Chakraborty

{"title":"Occurrence, Stabilization, and Emerging Functions of the Early-Transition Metal Oxyanions Including Polyoxometalates in Various Complex Structures","authors":"Anubha Rajput, Laxmikanta Mallick, Biswarup Chakraborty","doi":"10.1002/asia.70988","DOIUrl":"https://doi.org/10.1002/asia.70988","url":null,"abstract":"<div>\u0000 \u0000 Some early-transition metal ions exist in the form of oxyanions, [MO4]n−, in which they exhibit variable oxidation states, ranging from +2 to +7, and ultimately carry a charge of ≥1− in the overall formula. The structure of those oxyanions varies from the tetrahedral [MO4]n− monomeric form to octahedral [MO6]oh after condensation to 1-D, 2-D, and 3-D functional materials. At acidic pH, early transition metal oxyanions systematically condense to form molecular polynuclear cluster anions, that is, polyoxometalates (POM), where each discrete molecular unit is bridged through oxo/hydroxo ligands. Complexation of [MO4]n− with various metal ions expands its geometry, leading to bulk or nanostructures. The metal oxyanion-based compounds are an interesting class of functional materials, among which V-, Mo-, and W-based compounds are well-explored due to their superior lattice stability and ability to form a range of inorganic materials, making them particularly useful for catalytic, magnetic, energy conversion, storage, and sustainable applications. POMs have also emerged as anionic surfactants to stabilize a variety of metal–chalcogenide nanocores, which show excellent functional behaviors. In this perspective, the occurrence of early-transition metal oxyanions, their pH, and aqueous stability have been summarized, which helps to correlate the structure–activity of these frontier materials developed in the last decades.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148974929","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}

引用次数: 0

Benchmarking the Performance of Different Density Functionals for Quantum Anharmonic Vibrational Spectral Calculations 量子非调和振动谱计算中不同密度泛函性能的基准测试

IF 3.2 3区化学

Chemistry - An Asian Journal Pub Date : 2026-09-16 DOI: 10.1002/asia.70989

Dhiksha Sharma, Nayan Prakash, Mokshi Sharma, Tapta Kanchan Roy

{"title":"Benchmarking the Performance of Different Density Functionals for Quantum Anharmonic Vibrational Spectral Calculations","authors":"Dhiksha Sharma, Nayan Prakash, Mokshi Sharma, Tapta Kanchan Roy","doi":"10.1002/asia.70989","DOIUrl":"https://doi.org/10.1002/asia.70989","url":null,"abstract":"<div>\u0000 \u0000 Reliable interpretation of modern vibrational spectra requires the explicit inclusion of anharmonic effects, whose accuracy depends critically on the quality of the underlying potential energy surface (PES) determined by electronic structure theories (ESTs). Balancing accuracy and computational efficiency, particularly for large molecules, makes the choice of EST critical. Given the wide range of available density functionals and their varying performance, selecting an appropriate functional is therefore essential. In this work, we present a systematic assessment of various density functionals for constructing quantum anharmonic PESs within the N-mode representation by computing vibrational spectra for a diverse set of molecules using the VSCF and VSCF-PT2 methods. The accuracy and convergence of the calculated transition energies and intensities are evaluated against corresponding CCSD(T) results and experimental data. Overall, 61 density functionals with two electronic basis sets are benchmarked for more than 100 fundamentals, 56 overtone and combination bands, and 42 transition intensities. B2PLYP, B98, B97-2, B97-1, and B3PW91 emerge as the best-performing functionals, with mean absolute deviations of ∼20 and ∼30 cm−1 relative to CCSD(T) and experiment, respectively. Practical recommendations are provided for selecting density functionals as black-box methods based on accuracy, computational cost, error estimation, and applicability to diverse molecular systems.\u0000 </div>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"21 18","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148974941","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}

引用次数: 0