Computational and Theoretical Chemistry最新文献_第9页

Double proton transfer in formic, thioformic and dithioformic acid dimers: An energetic, mechanistic and kinetic investigation 甲酸、硫代甲酸和二硫代甲酸二聚体中的双质子转移：能量、机理和动力学研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI: 10.1016/j.comptc.2025.115164

Monu , Binod Kumar Oram , Ankita Kothari , Biman Bandyopadhyay

引用次数: 0

Electron and positron impact ionization cross sections of neutral molecular species dissociating from C4F7N and its mixtures 从C4F7N及其混合物解离的中性分子种的电子和正电子影响电离截面

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI: 10.1016/j.comptc.2025.115148

D. Geetha, Dhanoj Gupta

{"title":"Electron and positron impact ionization cross sections of neutral molecular species dissociating from C4F7N and its mixtures","authors":"D. Geetha, Dhanoj Gupta","doi":"10.1016/j.comptc.2025.115148","DOIUrl":"10.1016/j.comptc.2025.115148","url":null,"abstract":"<div><div>The electron and positron impact ionization cross sections are reported for neutral fragments originating from C4F7N and their mixture with air, CO2, and N2 using the Binary-Encounter Bethe (BEB) method and its variants, such as BEB-W and BEB-B. The neutral targets studied are HF, CO, CO2, COF2, CHF3, CF3, CF4, C2F4, C2F6, C3F6, C3F8, C4F6, C4F8, C4F10, CN, HCN, CFN, C2N2, C2FN, C2F3N, C3F3N, C3F4N, C3F5N molecules. The results for most of the targets for electron imapct ionization compare well with the available experimental and theoretical results. However, for most of the molecules, the estimates of positron impact ionization are the first attempt. The correlation of the maximum ionization cross section for both electrons and positrons with the polarizability and the number of electrons of the target gave a good correlation fit. The cross section data presented in this article are important for C4F7N plasma.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115148"},"PeriodicalIF":3.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562352","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

The role of quantum-confined boron nitride nanotubes in gas monitoring: Adsorption and detection of NO, NO₂, SO₂, and SO₃. 量子约束氮化硼纳米管在气体监测中的作用：吸附和检测NO、NO₂、SO₂和SO₃。

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI: 10.1016/j.comptc.2025.115158

Hazem Abdelsalam , Mahmoud A.S. Sakr , Nahed H. Teleb , Ghada M. Abdelrazek , Omar H. Abd-Elkader , Qinfang Zhang

{"title":"The role of quantum-confined boron nitride nanotubes in gas monitoring: Adsorption and detection of NO, NO₂, SO₂, and SO₃.","authors":"Hazem Abdelsalam , Mahmoud A.S. Sakr , Nahed H. Teleb , Ghada M. Abdelrazek , Omar H. Abd-Elkader , Qinfang Zhang","doi":"10.1016/j.comptc.2025.115158","DOIUrl":"10.1016/j.comptc.2025.115158","url":null,"abstract":"<div><div>This study investigates finite-length boron nitride nanotubes (4ZHBN-NTs) constructed from quantum dots for selective gas sensing, focusing on NO, NO₂, SO₂, and SO₃. Adsorption energy calculations showed stable interactions, especially with SO₃ (−2.805 eV). Natural bond orbital (NBO) analysis revealed significant charge transfer during adsorption, with NO₂ and SO₃ causing the highest electronic perturbations. Density of states (DOS) analysis confirmed strong gas-nanotube interactions through noticeable shifts in peak positions. Optical studies highlighted redshifts in absorption spectra, particularly for NO₂, with wavelengths extending up to 418 nm. Recovery time analysis revealed fast desorption for NO and NO₂, while SO₃ exhibited prolonged retention due to its higher adsorption energy. These findings demonstrate the high sensitivity of 4ZHBN-NTs to gas adsorption, with distinct electronic and optical signatures for each gas, showcasing their potential as efficient sensors for environmental monitoring.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115158"},"PeriodicalIF":3.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534928","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 and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH) 不同取代基（R = Cl, Br, CH3, OCH3, NH2， OH， N(CH3)2， H， COOH）对查尔酮类缓蚀剂的影响的DFT和Monte Carlo研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI: 10.1016/j.comptc.2025.115161

Yousif Hussein Azeez , Rebaz Obaid Kareem , Rebaz Anwar Omer , Lana Omer Ahmed , Ibrahim Nazem Qader , Karukh Ali Babakr

{"title":"DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)","authors":"Yousif Hussein Azeez , Rebaz Obaid Kareem , Rebaz Anwar Omer , Lana Omer Ahmed , Ibrahim Nazem Qader , Karukh Ali Babakr","doi":"10.1016/j.comptc.2025.115161","DOIUrl":"10.1016/j.comptc.2025.115161","url":null,"abstract":"<div><div>This study explores the corrosion inhibition properties of ten chalcone derivatives (Ch1–Ch10) using advanced computational techniques. Density Functional Theory (DFT) calculations were conducted using the B3LYP functional with the 6–311 + G(d,p) basis set to evaluate the electronic properties of the molecules. In addition, Monte Carlo simulations were used to model the adsorption behavior of the chalcone derivatives on Fe (110) and Cu (111) surfaces. Among the derivatives, Ch1 displayed the largest HOMO-LUMO energy gap (3.066 eV) and the highest hardness (1.553 eV), indicating significant molecular stability and low chemical reactivity. Its optical properties, including a refractive index of 2.0388 and a dielectric constant of 4.1568, suggested low polarizability. However, despite these stable and inert characteristics, Ch1 showed limited potential as a corrosion inhibitor. In contrast, Ch7 and Ch10 exhibited the strongest adsorption interactions in the Monte Carlo simulations, suggesting that these compounds have the greatest potential as effective corrosion inhibitors on both Fe (110) and Cu (111) surfaces.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115161"},"PeriodicalIF":3.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552139","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 analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery 富马酸二甲酯与B12N12和B24纳米团簇相互作用增强抗癌药物传递的DFT分析

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-02 DOI: 10.1016/j.comptc.2025.115168

Ali Zamani , Fadhel F. Sead , Irwanjot Kaur , Aziz Kubaev , Seyedeh Tahereh Hamedani , Halimeh Majedi

{"title":"DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery","authors":"Ali Zamani , Fadhel F. Sead , Irwanjot Kaur , Aziz Kubaev , Seyedeh Tahereh Hamedani , Halimeh Majedi","doi":"10.1016/j.comptc.2025.115168","DOIUrl":"10.1016/j.comptc.2025.115168","url":null,"abstract":"<div><div>This study investigates Dimethyl fumarate (DMF) interactions with B12N12 and B24 nanoclusters in gas and aqueous environments using density functional theory (DFT) to assess structural, electronic, and thermodynamic properties. DMF adsorption on B12N12 significantly reduces the energy gap (from 11.14 eV to 7.46 eV in gas and 11.19 eV to 7.96 eV in water), enhancing conductivity and suggesting improved suitability for controlled drug release. Fermi levels shift from −4.35 eV in the pristine state to −5.30 eV upon adsorption, indicating increased electronic stability. In contrast, DMF chemisorption on B24 in water results in minimal energy gap changes (from 6.19 eV to 5.91 eV) and strong, stable binding (adsorption energies up to −124.51 kJ/mol), which may impede controlled release but support prolonged attachment. These results suggest that B12N12 suits applications requiring precise drug release, while B24 may be a stable carrier for sustained delivery.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115168"},"PeriodicalIF":3.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552138","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

Bulkier anions versus hydrogen bonding in imidazolium ionic liquids: Stationary point analysis 咪唑类离子液体中体积较大的阴离子与氢键：平稳点分析

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-02 DOI: 10.1016/j.comptc.2025.115169

Vitaly V. Chaban

{"title":"Bulkier anions versus hydrogen bonding in imidazolium ionic liquids: Stationary point analysis","authors":"Vitaly V. Chaban","doi":"10.1016/j.comptc.2025.115169","DOIUrl":"10.1016/j.comptc.2025.115169","url":null,"abstract":"<div><div>Hydrogen bonding is an omnipresent phenomenon in room-temperature ionic liquids (RTILs). The presence or absence of the hydrogen bond drastically alternates self-diffusion, shear viscosity, phase transition points, and other physicochemical properties of a pure substance. For electrochemical applications, the presence of cation-anion hydrogen bonding is undesirable because the latter suppresses ionic mobility. In the present paper, we investigate the implication of removing the hydrogen…fluorine interionic attraction in the imidazolium organic borates, being the strongest non-covalent interaction in the [C2IM][BF4] salt. Suppression of fluorine interaction centers cancels H-bonding. Furthermore, it changes the most thermodynamically preferable orientation of the cation in the vicinity of the anion. The most acidic hydrogen atom of the imidazole ring remains the paramount electrophilic center of the cation. However, it does not give rise to strong electrostatically driven coordination patterns. The reported structural parameters and electronic density distributions characterize the new regularities of ion-ion coupling. The reported new insights may inspire synthetic efforts to design novel RTILs exhibiting lower electrostatic energies and adjusted solvation properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115169"},"PeriodicalIF":3.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535008","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

The 9H-carbazole based derivative dyes for dye-sensitized solar cells technology 用于染料敏化太阳能电池技术的 9H-咔唑基衍生染料

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-02 DOI: 10.1016/j.comptc.2025.115165

Ismail Abubakari

引用次数: 0

BN- and B2N2-coronenes: Singlet and triplet state aromaticity, HOMO-LUMO and S0-T1 energy gap BN-和b2n2 -冕：单重态和三重态芳构性、HOMO-LUMO和S0-T1能隙

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-03-01 DOI: 10.1016/j.comptc.2025.115166

Marija Baranac-Stojanović

引用次数: 0

Determination of the ground state structures of anionic Gan (n = 2–15) clusters 阴离子Gan （n = 2-15）簇基态结构的测定

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-27 DOI: 10.1016/j.comptc.2025.115157

Kai Wang , Chaoyong Wang , Yabing Du , Renqi Zhang , Yan Zhang

{"title":"Determination of the ground state structures of anionic Gan (n = 2–15) clusters","authors":"Kai Wang , Chaoyong Wang , Yabing Du , Renqi Zhang , Yan Zhang","doi":"10.1016/j.comptc.2025.115157","DOIUrl":"10.1016/j.comptc.2025.115157","url":null,"abstract":"<div><div>The global minimum structures and electronic properties of anionic and neutral Gan−/0 (n = 2–15) clusters were studied through a hybrid particle swarm optimization and genetic algorithm in combination with density functional theory (DFT) calculations. The correctness of the structures of Gan− (n = 2–15) has been determined through the comparison of experimental and simulated photoelectron spectra (PESs). Both of anionic and neutral states share the same geometric configurations, which are similar to those of the Inn clusters, but different from Aln clusters. It is found that the Ga clusters gradually grow to a distorted cubic structure from n = 2–8, and then form an elongated pentagonal bipyramid at n = 13. By adding an extra Ga atom to one of the square faces of Ga13 can obtain the structure of Ga14, while Ga15 takes a completely different prolate structure. Among these anionic and neutral clusters, Ga13− cluster possesses the largest vertical detachment energy, adiabatic detachment energy, HOMO-LUMO gap, average binding energies, and second order energy difference values, which can be attributed to its being a superatom with the electronic configuration of (1S)2(1P)6(1D)10(2S)2(1F)14(2P)6. The constructed alkali-halide AMGa13 (AM = Li, Na, K, Rb, Cs) clusters also exhibit superatomic characteristics with the same electronic configuration as that of Ga13−.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115157"},"PeriodicalIF":3.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520635","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

Quantum mechanical insights into the structural and conformational features of benzimidazolium ionophore and its ion pairs 量子力学洞察苯并咪唑离子载体及其离子对的结构和构象特征

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-19 DOI: 10.1016/j.comptc.2025.115147

Haniyeh Baluch, Ali Ebrahimi, Najmeh Mostafavi

{"title":"Quantum mechanical insights into the structural and conformational features of benzimidazolium ionophore and its ion pairs","authors":"Haniyeh Baluch, Ali Ebrahimi, Najmeh Mostafavi","doi":"10.1016/j.comptc.2025.115147","DOIUrl":"10.1016/j.comptc.2025.115147","url":null,"abstract":"<div><div>In this study, we identified seven minimum stationary points on the potential energy surface of the benzimidazolium ionophore (BII) using quantum mechanical methods. These minima were further analyzed through energy decomposition analysis employing the sobEDA method, alongside population analysis utilizing the atoms in molecules (AIM) and natural bond orbital (NBO) approaches. Notably, the most stable conformer of BII remains unchanged in the presence of a counterion and its interaction with a cation; however, the optimal positioning of the counterion varies in the presence of a cation. Interactions that influence the binding of the counterion to the BII were identified through AIM analysis. The nature of these interactions was evaluated by establishing a linear relationship between the electron density (ρ), calculated at bond critical points (BCPs) between the two components of the ion pair, and their corresponding interaction energies. The interaction with the benzimidazolium skeleton (BIS) is primarily electrostatic, while both attractive and repulsive weak interactions are observed with the side chains (SC). These interactions are strongly supported by reduced density gradient (RDG) scatter plots and low RDG isosurfaces. Furthermore, sobEDA analysis, utilizing model systems that focus solely on the BIS. X and SC. X interactions, indicates that the nature of the predominant interaction is dependent on the specific anion involved. Charge transfer occurs from the anion to the BS and from the side chains to the anion, as demonstrated by NBO analysis in conjunction with the aforementioned model systems. This comprehensive evaluation enhances our understanding of the binding mechanisms within this system.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115147"},"PeriodicalIF":3.0,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143480686","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