International Journal of Quantum Chemistry最新文献

{"title":"Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters","authors":"Shuilian Tu,&nbsp;Yanpeng Zhang,&nbsp;Caixia Dong,&nbsp;Zhaofeng Yang,&nbsp;Xueyan Dong,&nbsp;Jucai Yang,&nbsp;Bin Liu","doi":"10.1002/qua.70039","DOIUrl":"https://doi.org/10.1002/qua.70039","url":null,"abstract":"<div>\u0000 \u0000 <p>The ground-state structures of neutral, monovalent, and divalent anion ScSn_<i>n</i>^0/−/2− (<i>n</i> = 4–17) clusters were calculated by using a global search technique combined with density functional theory, and their spectral properties, electronic configurations, and relative stability were also studied. It is found that the ground-state structures for monovalent anion ScSn_<i>n</i>⁻ (<i>n</i> = 4–17) clusters are similar to those of divalent anions, and the ground-state structures for ScSn_<i>n</i>^−/2− are all adsorption structures obtained by adsorbing one Sn atom on the structures of ScSn_<i>n</i>−1^−/2−. The growth mode of ScSn_<i>n</i>^0/−/2− (<i>n</i> = 4–17) clusters can be divided into three different types of adsorption modes (<i>n</i> = 4–5, <i>n</i> = 6–10 and <i>n</i> = 11–17): ScSn₄^0/−/2− triangular bipyramid structures, ScSn₆^0/−/2− pentagonal bipyramid structures, and ScSn₁₁^0/−/2− single capped anti-pentagonal prism structures are used as base units to adsorb 1–6 Sn atoms, forming adsorption structures. When <i>n</i> = 11, it is the smallest cage structure size. The simulated photoelectron spectra of ScSn_<i>n</i>⁻ clusters are in good agreement with the existing experimental spectra. The infrared, Raman, and ultraviolet spectral properties of ScSn_<i>n</i>^0/−/2− (<i>n</i> = 4–17) clusters were analyzed, and their natural population analysis, dissociation energy, second-order energy difference, and HOMO-LUMO energy gap were also discussed. The results show that the FK-structure ScSn₁₆⁻ cluster not only has good thermodynamic stability and chemical stability, but also exhibits ideal optical properties, which can be used as a potential nano-optical material building block.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143749642","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":"Research on the Mechanism of the Influence of Chromium and Nitrogen Elements on the Formation of the Passivation Film on the Surface of High-Nitrogen Steel","authors":"Kai Ning,&nbsp;Feng Miao,&nbsp;Fengde Liu,&nbsp;Hong Zhang","doi":"10.1002/qua.70037","DOIUrl":"https://doi.org/10.1002/qua.70037","url":null,"abstract":"<div>\u0000 \u0000 <p>The excellent corrosion resistance of high-nitrogen steel is related to the passivation film on its surface. However, the mechanism by which nitrogen and chromium atoms affect the formation of the passivation film remains unclear. Electrochemical test results show that nitrogen and chromium promote the formation of the passivation film and secondary passivation. The calculation results indicate that oxygen atoms tend to adsorb on the Fe(111) surface, and chromium doping enhances the adsorption of oxygen atoms. Nitrogen doping increased the segregation energy of chromium toward the surface by 79.8%, promoting the segregation of chromium toward the surface, which further enhanced the adsorption of oxygen atoms on the Fe(111) surface. The synergistic effect of nitrogen and chromium causes oxygen atoms to rapidly accumulate on the Fe(111) surface, forming a protective passivation film, which is the fundamental source of corrosion resistance. In addition, the d-band center is positively correlated with oxygen adsorption energy, indicating that increasing the d-band center on the surface can enhance the adsorption of oxygen atoms, promote the formation of passivation films, and improve corrosion resistance. These findings provide theoretical insights and strategies for studying and controlling the corrosion resistance of materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143749683","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 Simulation Degradation of Bromoxynil by Ozonation in Liquid Phase: Mechanism Pathways, Kinetics, and Ecotoxicity","authors":"Ruijun Chu,&nbsp;Zia UI Haq Khan,&nbsp;Yuquan Zhu,&nbsp;Rufang Zhao,&nbsp;Wenzhong Wu,&nbsp;Jingyu Sun","doi":"10.1002/qua.70041","DOIUrl":"https://doi.org/10.1002/qua.70041","url":null,"abstract":"<div>\u0000 \u0000 <p>Ozonation has been identified as an effective technique to degrade benzene pollutants in the wastewater environment. Bromoxynil, widely employed in agriculture, poses a serious environmental concern. This study presents a comprehensive theoretical investigation of the bromoxynil and ozone reactions using high-level quantum chemical calculations, transition state theory simulations, and computational toxicology in the liquid phase. The bromoxynil and O₃ reaction follows the Criegee mechanism by forming primary ozonides (POZs). Density functional theory calculations indicated that the ozone addition to C3C4, C4C5, and C5C6 positions of the benzene ring of bromoxynil is predominant, forming the primary ozonides IM3, IM4, and IM5, respectively. IM4 is the most important primary ozonide, which predominantly yields the CI7 and CI8 Criegee intermediates. The formation pathways of POZs IM3 and IM5 compete with IM4; then IM3 and IM5 decompose into CI5, CI6, CI9, and CI10. The subsequent reaction channels of CI8 and CI10 include their further reactions with O₃, O₂, and H₂O. Transition state theory simulations based on the potential energy surfaces calculated here for the bromoxynil + O₃ reaction indicate that the IM4 reaction yields 42.69% at 298 K, and the branching fractions of IM3 and IM5 are 31.01% and 18.05%, respectively. According to the results of toxicity assessment, the acute and chronic toxicity of most degradation intermediates and byproducts are lower than bromoxynil for aquatic organisms after ozonolysis. The studied reaction mechanisms directly link the kinetics and toxicity of bromoxynil degradation. Our results have provided significant data for the degradation of bromoxynil, which are discussed.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726834","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":"Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework","authors":"Dibyendu Mondal,&nbsp;Rahul Maitra","doi":"10.1002/qua.70029","DOIUrl":"https://doi.org/10.1002/qua.70029","url":null,"abstract":"<div>\u0000 \u0000 <p>Variational Quantum Eigensolver (VQE) provides a lucrative platform to determine molecular energetics in near-term quantum devices. While the VQE is traditionally tailored to determine the ground state wavefunction with the underlying Rayleigh-Ritz principle, for molecules characterized by a given point group symmetry, we propose to unify the VQE framework to treat the lowest energy states of any irreducible representation and spin-multiplicity. The method relies on the construction of a symmetry adapted multi determinantal reference where the constituent determinants are entangled through appropriate Clebsch-Gordan coefficients to ensure the desired spin-multiplicity. The unitary operator, defined in terms of totally symmetric spin-free generators, safeguards the method against variational collapse to symmetry broken solutions. We also propose an energy sorting based adaptive ansatz construction algorithm starting from a pool of totally symmetric spin-free unitary generators to come up with dynamically optimal ansatz. The proposed methodology allows us to build up further search algorithms within a reduced dimensional symmetry-adapted sub-Hilbert-space. With a highly compact circuit structure, it is expected to be realized in the near-term quantum devices to study emerging chemical phenomena and exploration of novel chemical space.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143717033","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":"Physical Mechanisms of Linear and Nonlinear Spectra of All-Benzene Catenane and Trefoil Knots Based on the First Principle","authors":"Zhiyuan Yang,&nbsp;Xinwen Gai,&nbsp;Chuanqiang Fan,&nbsp;Wanbin Ran,&nbsp;Jingang Wang","doi":"10.1002/qua.70033","DOIUrl":"https://doi.org/10.1002/qua.70033","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we investigate the physical mechanisms underlying the linear and nonlinear optical spectra of all-benzene catenane and trefoil knot structures using first-principles calculations based on density functional theory (DFT). Our results reveal significant variations in electrostatic potential, electronic structures, and photon absorption characteristics across the three topological molecules. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the molecules is different, which affects the ability of electron transitions. One-photon absorption (OPA) and two-photon absorption (TPA) spectra were analyzed through transition density matrix (TDM) and electron-hole density diagrams, demonstrating distinct electronic transitions and charge transfer characteristics. Additionally, Raman and resonance Raman spectroscopies, coupled with vibrational mode analysis, provide insight into the nonlinear optical properties of these molecules. Magnetically induced current density analyses further reveal substantial electronic delocalization, emphasizing the role of π-conjugation in their optical responses. This work provides a theoretical foundation for advancing the use of topological carbon nanomaterials in optoelectronics and nonlinear optics.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143699038","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":"Atomic Radii Derived From the Expectation Value \u0000 \u0000 \u0000 \u0000 \u0000 r\u0000 4\u0000 \u0000 \u0000 \u0000 $$ leftlangle {r}^4rightrangle $$","authors":"Gerrit-Jan Linker,&nbsp;Marcel Swart,&nbsp;Piet Th. van Duijnen","doi":"10.1002/qua.70032","DOIUrl":"https://doi.org/10.1002/qua.70032","url":null,"abstract":"<div>\u0000 \u0000 <p>The atomic radius as a fundamental chemical descriptor for the size of a chemical element is often used in physical chemistry. Many reference sets are available, based either on experiment or calculations. For example, Alvarez compiled a set of consistent van der Waals radii (<i>Dalton Trans.</i> <b>2013</b>, <i>42</i>, 8617) based on millions of measured interatomic non-bonded distances. In quantum mechanics, there are many ways in which the atom size can be defined and obtained because the atomic radius is not an observable. Here, we show that a theoretical measure can be based on expectation values such as <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mfenced>\u0000 <msup>\u0000 <mi>r</mi>\u0000 <mn>2</mn>\u0000 </msup>\u0000 </mfenced>\u0000 </mrow>\u0000 <annotation>$$ leftlangle {r}^2rightrangle $$</annotation>\u0000 </semantics></math> and <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mfenced>\u0000 <msup>\u0000 <mi>r</mi>\u0000 <mn>4</mn>\u0000 </msup>\u0000 </mfenced>\u0000 </mrow>\u0000 <annotation>$$ leftlangle {r}^4rightrangle $$</annotation>\u0000 </semantics></math>. These are easily obtained from atomic electric moments, routinely generated by popular quantum chemistry codes, with full control over electronic structure, charge, spin state, etc. As such we obtain a measure for the size of free atoms H to Xe and demonstrate linear scaling of atomic size in the series as outermost <i>s</i>, <i>p</i> or <i>d</i> subshells are filled according to the Madelung rule. Radii derived from <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mfenced>\u0000 <msup>\u0000 <mi>r</mi>\u0000 <mn>4</mn>\u0000 </msup>\u0000 </mfenced>\u0000 </mrow>\u0000 <annotation>$$ leftlangle {r}^4rightrangle $$</annotation>\u0000 </semantics></math> compare best to Alvarez's empirical reference set of van der Waals radii, and atomic radii from theoretical sources. Known periodic trends of atomic radii are well reproduced by our data. Furthermore, we demonstrate the dependence of atomic size on the electronic structure and spin state for <i>d</i>-block elements.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689636","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":"Shannon and Fisher Entropy for a New Class of Single Hyperbolic Potentials in Fractional Schrödinger Equation","authors":"R. Santana-Carrillo,&nbsp;D. Maya-Franco,&nbsp;Guo-Hua Sun,&nbsp;Shi-Hai Dong","doi":"10.1002/qua.70024","DOIUrl":"https://doi.org/10.1002/qua.70024","url":null,"abstract":"<div>\u0000 \u0000 <p>We investigate the quantum information entropy for a class of single hyperbolic potentials within the context of the fractional Schrödinger equation (FSE). We find that as the derivative variable <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math> decreases, the position entropy density function <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>ρ</mi>\u0000 <mo>(</mo>\u0000 <mi>x</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 <annotation>$$ rho (x) $$</annotation>\u0000 </semantics></math> becomes more localized, and its peak heightens. However, there are differences in the degree of localization between the position entropy density functions for each hyperbolic potential, which can be attributed to the varying sizes of the potentials. Conversely, in momentum space, the momentum entropy density function <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>ρ</mi>\u0000 <mo>(</mo>\u0000 <mi>p</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 <annotation>$$ rho (p) $$</annotation>\u0000 </semantics></math> becomes more delocalized, and its peak lowers as the derivative variable <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>n</mi>\u0000 </mrow>\u0000 <annotation>$$ n $$</annotation>\u0000 </semantics></math> decreases for both hyperbolic potentials studied. Our analysis also examines the BBM inequality, demonstrating that it is satisfied for different values of the potential depths. Finally, we explore the Fisher entropy and observe that it increases in position space while decreasing in momentum space as the depth of the wells increases. Our findings provide new insights into the behavior of quantum systems governed by hyperbolic potentials within the fractional Schrödinger framework. The observed localization effects in position space, delocalization in momentum space, and the validation of the BBM inequality highlight the role of fractional derivatives in modifying quantum entropy measures. These results deepen our understanding of quantum information entropy in non-local quantum systems. They may have implications for fields such as quantum transport in disordered media, semiconductor physics, and the study of anomalous diffusion processes in quantum mechanics.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689298","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":"Dynamical Studies of the Si+ ion Collision With HD Using Time-Dependent Wave Packet Method","authors":"Limei Xu,&nbsp;Wentao Li","doi":"10.1002/qua.70026","DOIUrl":"https://doi.org/10.1002/qua.70026","url":null,"abstract":"<div>\u0000 \u0000 <p>The collision reaction process of Si⁺ ions with HD molecules was studied using the time-dependent wave packet method within the energy range of 1.0–3.0 eV. Theoretical research results show that, except in the lower energy range, throughout the whole collision energy range studied, the competitive ability of the D + SiH⁺ product channel is stronger than that of the H + SiD⁺ channel. The comparison of integral cross sections with experimental results indicates that the results for the D + SiH⁺ and H + SiD⁺ channels are in general good agreement with the experimental values. The differential cross sections demonstrated that the angular distributions of products in both the H + SiD⁺ and D + SiH⁺ channels are almost forward–backward symmetric in the low collision energy range and primarily forward scattering at high collision energies. This indicates that as the collision energy increases, the reaction mechanism shifts from an insertion mechanism to a stripping mechanism.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689114","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":"Structural, Electronic and Optical Properties of Altermagnet Bulk MnBr2","authors":"Ghaferah H. Al-Hazmi,&nbsp;Abid Zaman,&nbsp;Naseem Akhter,&nbsp;Salhah Hamed Alrefaee,&nbsp;Pervaiz Ahmad,&nbsp;Tatyana Orlova,&nbsp;Anvar Nurmuhammedov,&nbsp;Vineet Tirth,&nbsp;Ali Algahtani,&nbsp;N. M. A. Hadia","doi":"10.1002/qua.70031","DOIUrl":"https://doi.org/10.1002/qua.70031","url":null,"abstract":"<div>\u0000 \u0000 <p>Spontaneous time-reversal symmetry breaking phases are highly desirable due to their unique physical characteristics, low-dissipation electronic and spin responses, and potential applications in information technology. Altermagnets are distinguished by their unique spin-splitting properties that are not governed by conventional exchange interactions but instead arise from an unconventional symmetry-driven mechanism. Herein, we study the structural, electronic, and optical properties of altermagnet MnBr₂. The material has a rutile structure with lattice constants of <i>a</i> = <i>b</i> = 6.53315 Å, and <i>c</i> = 3.99758 Å. The antiferromagnetic state (AFM) was found to be more stable than the ferromagnetic state (FM) by calculating the energy difference between the FM and AFM states. To ensure thermodynamic stability, we calculated the formation energy, and the negative formation indicates that it is thermodynamically stable. We also calculated the phonon dispersion curve to ensure dynamic stability. The electronic band structure is calculated and found to exhibit the semiconducting nature of MnBr₂. We found the band splitting of 120 meV, indicating the altermagnet nature of MnBr₂. Furthermore, we investigated the optical parameters like the complex dielectric function, refractive index, absorption coefficient, reflectivity, and energy loss function in the energy range of 0–10 eV. Based on the obtained results, it can be suggested that MnBr₂ may be a potential candidate for spintronic applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689135","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":"Unraveling the Sensing Mechanism of Probe BTFMB for H2O2 Detection: A Theoretical Study","authors":"Li Chunyang,&nbsp;Ma Yinhua,&nbsp;Wang Nan,&nbsp;Chen Zhiyang,&nbsp;Shang Fangjian,&nbsp;Zhang Yan,&nbsp;Zhong Haiyang,&nbsp;Che Li,&nbsp;Liu Jianyong","doi":"10.1002/qua.70034","DOIUrl":"https://doi.org/10.1002/qua.70034","url":null,"abstract":"<div>\u0000 \u0000 <p>The level of hydrogen peroxide (H₂O₂) in the human body is significantly associated with various pathological and physiological states, making it crucial to investigate its fluorescence sensing mechanism for synthesizing effective fluorescent probes. Herein, we used density functional theory and time-dependent density functional theory to investigate the fluorescence sensing mechanism of probe BTMFB for H₂O₂ detection. The theoretical results show that the fluorescence quenching mechanism of BTMFB is due to a non-radiative decay pathway dominated by the dark <i>n</i>π* state. Subsequently, BTMFB reacts with H₂O₂ to form BTMB-OH, resulting in the turn-on fluorescence observed. The calculated potential energy curves indicate that BTFM-OH would undergo the ESIPT process under photoexcitation. The turn-on fluorescence is attributed to a local excitation mode for the bright ππ* state of the BTFM-OH-Keto. The reason for the high selectivity and rapid response speed of BTMFB for the detection of H₂O₂ is also explained by the calculated binding energy and reaction barrier, respectively.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 7","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143646232","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}