Computational and Theoretical Chemistry最新文献_第3页

Theoretical evidence and energetics on the conversion of dinitrogen to ammonium chloride at borylene 二氮在硼炔上转化为氯化铵的理论依据和能量学

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-20 DOI: 10.1016/j.comptc.2026.115683

Vikiho Wotsa, Chinnappan Sivasankar

{"title":"Theoretical evidence and energetics on the conversion of dinitrogen to ammonium chloride at borylene","authors":"Vikiho Wotsa, Chinnappan Sivasankar","doi":"10.1016/j.comptc.2026.115683","DOIUrl":"10.1016/j.comptc.2026.115683","url":null,"abstract":"<div><div>Density Functional Theory (DFT) studies were carried out to examine the energy profile of Braunschweig's activation and functionalization of dinitrogen (N₂) at a main group element centre. The reaction mechanism involves a sequence of well-defined intermediates<strong>, I - IX</strong>, which facilitate N₂ activation and ultimately lead to the formation of NH₄Cl through a cascade of reduction and protonation steps using KC₈ and B(OH)₃, respectively. The results indicate that the formation of the pro-ammonia compound NH₄Cl is energetically favorable, with a significantly exergonic Gibbs free energy change (ΔG°) of −368.39 kcal/mol. In contrast, direct formation of NH₃ is thermodynamically unfavourable, showing an endergonic energy change of +142.99 kcal/mol. To further elucidate the nature of the bonding interactions within the key intermediates, an energy decomposition analysis was performed. This analysis reveals that the bonding between the borylene fragment and the dinitrogen ligand exhibits both covalent and ionic character. Notably, the interaction involves σ-donation from the N₂ ligand to the borylene centre, as well as π-backdonation from the borylene to the ligand, highlighting a synergistic bonding mechanism.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1258 ","pages":"Article 115683"},"PeriodicalIF":3.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076754","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}

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Effects of magnetic interactions on the layered P2-type structures of NaMn3/2M1/2O4 (M = Ni, Mg, Zn, and ca): A theoretical study 磁相互作用对纳米纳米3/ 2m1 / 2o4 （M = Ni, Mg, Zn, ca）层状p2型结构影响的理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-24 DOI: 10.1016/j.comptc.2026.115787

Kohei Tada , Riki Kataoka

引用次数: 0

Ab initio study of lead-free K₂ScInX₆ (X = F, Cl, Br, I) halide double perovskites for sustainable optoelectronics 无铅K₂ScInX₆（X = F, Cl, Br， I）卤化物双钙钛矿的从头算研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.comptc.2026.115681

Tanvir Al Galib , Ajadi Yasmen , Ahmad Irfan , Aijaz Rasool Chaudhry , Md. Atikur Rahman , Md. Faruk Hossain , Md. Ferdous Rahman

{"title":"Ab initio study of lead-free K₂ScInX₆ (X = F, Cl, Br, I) halide double perovskites for sustainable optoelectronics","authors":"Tanvir Al Galib , Ajadi Yasmen , Ahmad Irfan , Aijaz Rasool Chaudhry , Md. Atikur Rahman , Md. Faruk Hossain , Md. Ferdous Rahman","doi":"10.1016/j.comptc.2026.115681","DOIUrl":"10.1016/j.comptc.2026.115681","url":null,"abstract":"<div><div>Lead-free halide double perovskites K₂ScInX₆ (X = F, Cl, Br, I) are systematically investigated using first-principles DFT to assess their suitability for optoelectronic applications. All compositions crystallize in the cubic <em>Fm-3m</em> phase with increasing lattice constants from F to I. Tolerance and octahedral factors, together with negative formation energies and phonon spectra free of imaginary modes, confirm structural, thermodynamic, and dynamical stability, with K₂ScInCl₆ exhibiting optimal geometric stability. Electronic calculations reveal direct band gaps at the L-point, tunable via halide substitution. Band gaps range from the visible to near-infrared, refined by SOC and HSE06 treatments. Mechanical analysis satisfies Born stability criteria, showing ductile behavior for Cl-based compounds and higher stiffness for F-based ones. Optical properties demonstrate strong dielectric response, efficient absorption, and increasing refractive index from F to I. Overall, K₂ScInX₆ emerges as a stable, lead-free, and optically versatile material family for photovoltaic and optoelectronic devices.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115681"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023771","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

Theoretical study on the oxidative decomposition mechanism of 3,3,4,4,4-pentafluoro-1-butene 3,3,4,4,4-五氟丁烯氧化分解机理的理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-10 DOI: 10.1016/j.comptc.2026.115674

Miao Shi , Biao Feng , Bingrui Wang , Siqi Li , Jingjing Li , Yujing Guo , Jia Wu , Lin Wang , Suxia Ma , Dan Wang

{"title":"Theoretical study on the oxidative decomposition mechanism of 3,3,4,4,4-pentafluoro-1-butene","authors":"Miao Shi , Biao Feng , Bingrui Wang , Siqi Li , Jingjing Li , Yujing Guo , Jia Wu , Lin Wang , Suxia Ma , Dan Wang","doi":"10.1016/j.comptc.2026.115674","DOIUrl":"10.1016/j.comptc.2026.115674","url":null,"abstract":"<div><div>As a low global warming potential hydrofluoroolefin, 3,3,4,4,4-pentafluoro-1-butene contains a double bond that raises concerns about its thermal stability, thus limiting its practical application in refrigeration. This study employed density functional theory to investigate its oxidative decomposition mechanism, exploring a total of 50 reaction pathways. These findings reveal that during initial thermal decomposition, the terminal C<img>C bond in the -CF₃ group cleaves most readily, while the terminal C<img>F bond requires the highest energy input. Notably, the C<img>F bonds on the >CF₂ group are significantly weakened, with their bond dissociation energy lower than that of any C<img>H bond in the molecule. In abstraction reactions, the reaction of F radical abstracting an H atom exhibits the lowest barrier; radical addition to the terminal carbon of the double bond is also more favorable. This work clarifies the oxidative decomposition process of 3,3,4,4,4-pentafluoro-1-butene, providing valuable support for assessing its thermal stability and flammability.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115674"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023773","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

DFT mechanistic investigation of the cooperative N-heterocyclic carbene and photoinduced palladium catalysis in the regioselective alkylacylation of 1,3-dienes n -杂环羰基协同光诱导钯催化1,3-二烯区域选择性烷基酰化的DFT机理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-10 DOI: 10.1016/j.comptc.2026.115673

Suravi Das, Sanchari Mukherjee, Gourab Kanti Das

{"title":"DFT mechanistic investigation of the cooperative N-heterocyclic carbene and photoinduced palladium catalysis in the regioselective alkylacylation of 1,3-dienes","authors":"Suravi Das, Sanchari Mukherjee, Gourab Kanti Das","doi":"10.1016/j.comptc.2026.115673","DOIUrl":"10.1016/j.comptc.2026.115673","url":null,"abstract":"<div><div>A comprehensive DFT investigation was conducted to elucidate the mechanistic features of the cooperative NHC/Pd–photoredox catalytic system. Details of the energy profiles, NBO analysis, and spin-density calculations reveal the origins of the observed 1,2- versus 1,4-regioselectivity, showing that spin delocalisation, electronic effect, and steric effects jointly control the radical coupling step. Energetic evaluation confirms why the Pd-centred radical does not collapse with the allyl radical system toform Pd-allyl complexes. TD-DFT calculations show the singlet–triplet excitation and the wavelength required for generating the excited Pd species, and redox-potential (E°) values establish that the subsequent SET process is energetically accessible. The comparative study of two NHC systems reveals a distinct electronic nature that influences the stability of intermediates and catalyst turnover. Overall, this combined computational approach provides a coherent mechanistic analysis for radical formation, regioselectivity, and catalytic efficiency in NHC/Pd photoredox transformations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115673"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023769","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}

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Carboxylated graphene quantum dots inhibit Aβ42 and α-synuclein co-aggregation via competitive N-terminal targeting: An REMD study 羧基化石墨烯量子点通过竞争性n端靶向抑制a - β42和α-突触核蛋白共聚集：一项REMD研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-15 DOI: 10.1016/j.comptc.2026.115678

Gang Wang, Ziqian Zhao, Rui-Ning Guo, Zhenyu Qian

{"title":"Carboxylated graphene quantum dots inhibit Aβ42 and α-synuclein co-aggregation via competitive N-terminal targeting: An REMD study","authors":"Gang Wang, Ziqian Zhao, Rui-Ning Guo, Zhenyu Qian","doi":"10.1016/j.comptc.2026.115678","DOIUrl":"10.1016/j.comptc.2026.115678","url":null,"abstract":"<div><div>The co-aggregation of amyloid-β (Aβ) and α-synuclein (αS) represents a critical pathological link between Alzheimer's and Parkinson's diseases, yet the molecular mechanisms governing their interaction and inhibition remain elusive. Carboxylated graphene quantum dots (GQDs) have emerged as promising nanotherapeutics for amyloid inhibition. In this study, we employed all-atom replica-exchange molecular dynamics (REMD) simulations in explicit water to investigate the co-aggregation of full-length Aβ<sub>42</sub> and αS, and to unravel the inhibitory mechanism of GQDs under inflammatory, mildly acidic conditions. Our simulations reveal that in the absence of inhibitors, αS and Aβ form compact heterodimers stabilized by intermolecular three- and four-stranded β-sheets, primarily at the interface between the Aβ N-terminus and the αS preNAC region. Upon the introduction of GQDs, these intermolecular multi-stranded β-sheet motifs, which are often associated with cytotoxic oligomeric species, are substantially reduced. We demonstrate that GQDs induce a conformational expansion of the heterodimer and disrupt the specific inter-peptide hydrogen bond network. Mechanistically, the inhibition is driven by the competitive occupation of N-terminal hotspots. The protonation of histidine residues under acidic conditions amplifies cation-π and salt bridge interactions, allowing GQDs to shield the cationic clusters on Aβ and αS, thereby disrupting the co-aggregation interface. These findings provide atomic-level insights into the design of dual-targeting inhibitors for comorbid neurodegenerative diseases.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115678"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023770","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

Strain-tuning the optoelectronic and mechanical properties of Cs₂AgSbX₆ (X = Cl, Br, I): A combined computational study of electronic structure and property underpinnings Cs₂AgSbX₆（X = Cl, Br， I）的光电和力学性能应变调谐：电子结构和性能基础的综合计算研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-06 DOI: 10.1016/j.comptc.2026.115658

Yuxi Du , Yali Tuo , Changcheng Chen , Yaxin Xu , Zhengjun Wang , Zhao Han , Xiongfei Yun , Jiangzhou Xie , Shuli Gao , Wen Chen , Xiaoning Guan , Gang Liu , Pengfei Lu

{"title":"Strain-tuning the optoelectronic and mechanical properties of Cs₂AgSbX₆ (X = Cl, Br, I): A combined computational study of electronic structure and property underpinnings","authors":"Yuxi Du , Yali Tuo , Changcheng Chen , Yaxin Xu , Zhengjun Wang , Zhao Han , Xiongfei Yun , Jiangzhou Xie , Shuli Gao , Wen Chen , Xiaoning Guan , Gang Liu , Pengfei Lu","doi":"10.1016/j.comptc.2026.115658","DOIUrl":"10.1016/j.comptc.2026.115658","url":null,"abstract":"<div><div>In this work, first-principles calculations were systematically used to investigate the electronic structure, mechanical properties, and optical behavior of lead- double perovskite Cs₂AgSbX₆ (X = Cl, Br, I) under the biaxial strain from −4 % to 4. The results show that the strain modulates the anti-bonding characteristics of the valence band maximum and the conduction band minimum, leading to a linear increase (decrease) in bandgap under tensile (compressive) strain. The materials exhibit strain-responsive behavior within the studied strain range. Notably, the compressive strain (−4 %, −%) significantly reduces the hole effective mass in Cs₂AgSbCl₆, thereby enhancing carrier mobility and increasing the Young's modulus, indicating that the atomic interactions are strengthened In contrast, tensile strain (2 %, 4 %) reduces the modulus and increases the structural flexibility, weakening the orbital coupling and causing a widening of the bandgap a blue shift of the absorption edge. These findings provide theoretical insights into strain engineering for optimizing the properties of double perovskite materials. In the context of photovolta and hydrogen applications, the improved bandgap value of the material under compressive strain has an impact on the carrier transport and light absorption performance; for flexible devices, precise strain control (2 %) enables the synergistic optimization of photoelectric performance and mechanical reliability. This work elucidates the strain-dependent structure-performance relationship in lead-free double perskites and provides new perspectives on their applications in green energy and flexible electronics.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115658"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145903997","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

Size-dependent evolution in the geometry and electronic properties of Cs3Aln−/0 (n = 3–14) clusters Cs3Aln−/0 （n = 3-14）簇的几何和电子性质随尺寸的演化

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-11 DOI: 10.1016/j.comptc.2026.115661

Kai Wang , Chaoyong Wang , Linyuan Lian , Shuai Xu

{"title":"Size-dependent evolution in the geometry and electronic properties of Cs3Aln−/0 (n = 3–14) clusters","authors":"Kai Wang , Chaoyong Wang , Linyuan Lian , Shuai Xu","doi":"10.1016/j.comptc.2026.115661","DOIUrl":"10.1016/j.comptc.2026.115661","url":null,"abstract":"<div><div>The geometric structures, and electronic properties of Cs<sub>3</sub>Al<sub><em>n</em></sub><sup>−/0</sup> (<em>n</em> = 3–14) clusters are investigated by using a hybrid global optimization algorithm combined with density functional theory (DFT) calculations. Based on the reported photoelectron spectra, the ground-state structures of Cs<sub>3</sub>Al<sub><em>n</em></sub><sup>−/0</sup> (<em>n</em> = 8–14) anion clusters were identified. In these anionic and neutral clusters, all the three Cs atoms act as electron donors adsorbed on the Al<sub><em>n</em></sub> framework, except in Cs<sub>3</sub>Al<sub>3</sub><sup>−</sup> and Cs<sub>3</sub>Al<sub>4</sub><sup>−</sup>. The geometric structures of anionic and neutral clusters are generally consistent, except for sizes <em>n</em> = 3, 5, 7, 9, and 14. Binding energy analysis indicates that the average binding energy of Cs<sub><em>m</em></sub>Al<sub><em>n</em></sub><sup>−/0</sup> clusters increases with cluster size but decreases with the number of Cs atoms. Among them, Cs<sub>3</sub>Al<sub>8</sub><sup>−</sup> and Cs<sub>3</sub>Al<sub>12</sub><sup>−</sup> exhibit pronounced HOMO–LUMO gaps and high second-order energy differences, which are attributed to their dual σ- and π-aromaticity.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115661"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974355","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

Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides 1,3-二取代2-氨基-1,3-苯并咪唑-2-碘胺的电子结构和超分子结构的理论分析

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-08 DOI: 10.1016/j.comptc.2026.115662

Nina N. Chipanina, Bagrat А. Shainyan, Larisa V. Zhilitskaya, Nina O. Yarosh

{"title":"Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides","authors":"Nina N. Chipanina, Bagrat А. Shainyan, Larisa V. Zhilitskaya, Nina O. Yarosh","doi":"10.1016/j.comptc.2026.115662","DOIUrl":"10.1016/j.comptc.2026.115662","url":null,"abstract":"<div><div>The electronic and supramolecular structure of 1,3-bis-acylmethylated 1,3-dihydro-2<em>H</em>-benzo[<em>d</em>]imidazol-2-iminium iodide salts <strong>1</strong>–<strong>3</strong> was studied by the comparison of the X-ray data with DFT calculations of the monomeric salts and their dimers in gas and in polar medium. The layer structure of salt <strong>1</strong> in the crystal is determined not only by π-π stacking between the benzimidazole fragments, as asserted earlier, but also by the formation of two types of dimers, <strong>1</strong>-D1 and <strong>1</strong>-D2. In the former, the monomeric molecules are assembled via NH<sub>2</sub>⋯I hydrogen bonds, whereas in dimer <strong>1</strong>-D2 the NH<sub>2</sub>⋯I and CH<sub>2</sub>⋯I bonds belong to the same monomer. Dimer <strong>1</strong>-D2 is much higher in energy being assembled by weak H-bonds of the carbonyl oxygen with the closest aromatic and aliphatic hydrogen atoms. For salts <strong>1</strong>–<strong>3</strong>, the NBO and MESP analyses have been performed. A conclusion is made that the hydrogen bonding in salts may differ from that in non-ionic species.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115662"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923698","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

Iridium(III) complex donors for triplet-material-based organic photovoltaics: a theoretical design strategy for enhanced charge separation 基于三重材料的有机光伏电池的铱（III）复合物供体：一种增强电荷分离的理论设计策略

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2026-03-01 Epub Date: 2026-01-24 DOI: 10.1016/j.comptc.2026.115690

Shuangbao Li , Lingfeng Sheng , Zi'an Wang , Yang Chen , Zhongmin Su

{"title":"Iridium(III) complex donors for triplet-material-based organic photovoltaics: a theoretical design strategy for enhanced charge separation","authors":"Shuangbao Li , Lingfeng Sheng , Zi'an Wang , Yang Chen , Zhongmin Su","doi":"10.1016/j.comptc.2026.115690","DOIUrl":"10.1016/j.comptc.2026.115690","url":null,"abstract":"<div><div>Metallated triplet materials can boost the power conversion efficiency of organic photovoltaics owing to their long-lived and tunable triplet excitons. However, their development is hampered by unclear triplet dynamics and a lack of systematic structure-property relationship studies. To address these challenges, this study presents a series of new Ir(III) complex donors (<strong>1</strong>–<strong>5</strong>), engineered by inserting strong electron-withdrawing moieties into the report TBzIr skeleton. DFT and TD-DFT calculations reveal that this design extends π-conjugation, enhances charge separation, and preserves favorable triplet exciton dynamics. Notably, molecules <strong>3–5</strong> show a highly efficient S<sub>1</sub> → T<sub>5</sub> intersystem crossing pathway. Furthermore, the <strong>4</strong>/Y6 system demonstrates optimized molecular torsion that reduces intermolecular Coulomb binding, promoting charge dissociation and transport. With enhanced intersystem crossing and suppressed triplet recombination, molecule <strong>4</strong> emerges as a highly promising donor for triplet-material-based organic photovoltaics (T-OPVs). This work elucidates key structure-property relationships and provides a strategic design framework for developing high-efficiency T-OPV.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1257 ","pages":"Article 115690"},"PeriodicalIF":3.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073809","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