Computational and Theoretical Chemistry最新文献_第8页

Study on the global and local aromaticity of BN-Substituted naphthalene analogues

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI: 10.1016/j.comptc.2025.115080

Tursunjan Aydan, Ablikim Kerim

引用次数: 0

Theoretical study of Si/C mixed analogues of platonic hydrocarbons

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-31 DOI: 10.1016/j.comptc.2025.115116

Tamotsu Uchiyama , Taiji Nakamura , Miyabi Hiyama , Takako Kudo

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Kinetic study of concerted HO2 elimination reactions of α,β-hydroxyalkylperoxy radicals in alcohols and alkenes combustion mechanism

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-30 DOI: 10.1016/j.comptc.2025.115123

Siyu Chen , Nan Kang , Quan Zhu , Zerong Li

{"title":"Kinetic study of concerted HO2 elimination reactions of α,β-hydroxyalkylperoxy radicals in alcohols and alkenes combustion mechanism","authors":"Siyu Chen , Nan Kang , Quan Zhu , Zerong Li","doi":"10.1016/j.comptc.2025.115123","DOIUrl":"10.1016/j.comptc.2025.115123","url":null,"abstract":"<div><div>HO<sub>2</sub> elimination reactions in hydroxyalkylperoxy (HOROO) radicals are crucial in low-temperature combustion of alcohols and alkenes, as they compete with the intramolecular H-migration reaction, affecting HO<sub>2</sub> production and oxidation rates. This study investigates the kinetics of HO<sub>2</sub> elimination reactions from α- and β-HOROO radicals, categorizing them based on the carbon type attached to the peroxy group and the hydroxyl position. Quantum calculations are performed at wB97XD/ma-TZVP//M06-2x/6–311 + G(d,p) with 1-D hindered rotor corrections. High-pressure and pressure-dependent rate constants are calculated via TST and RRKM/ME methods. Our findings yield three main conclusions: (1) wB97XD gives rate constants close to benchmark CCSD(T), with a maximum overestimation factor of 2.06; (2) using kinetic data from alkanes to alcohols or alkenes can sometimes result in errors exceeding an order of magnitude; and (3) pressure dependence becomes significant at temperatures above 800 K. The study offers accurate high-pressure limit rate rules and pressure-dependent expressions, which are essential for refining combustion mechanisms in alcohol and alkene oxidation models.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115123"},"PeriodicalIF":3.0,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348700","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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A comprehensive study of 4,4′-bis (4-pyridyl) terphenyl self-assembled structures on highly oriented pyrolytic graphite: Morphology and electronic properties

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-30 DOI: 10.1016/j.comptc.2025.115122

Fernando R. Pantano , Franco M. Eroles , Fernando P. Cometto , Mariana I. Rojas

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A theoretical quest for laetrile drug delivery by neutral, cationic, and anionic gold nanoparticles

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-29 DOI: 10.1016/j.comptc.2025.115105

Somayeh Safaei , Ameneh Cheshmehkani , Mohamad Zaman Kassaee

{"title":"A theoretical quest for laetrile drug delivery by neutral, cationic, and anionic gold nanoparticles","authors":"Somayeh Safaei , Ameneh Cheshmehkani , Mohamad Zaman Kassaee","doi":"10.1016/j.comptc.2025.115105","DOIUrl":"10.1016/j.comptc.2025.115105","url":null,"abstract":"<div><div>Interactions of laetrile (D-mandelonitrile-β-glucuronide, <strong>1</strong>) with neutral (Au<sub>3</sub>), cationic (Au<sub>3</sub><sup>+</sup>), and anionic (Au<sub>3</sub><sup>−</sup>) gold nanoparticles are studied by the density functional theory (B3LYP/6–311++G(d,p) <span><math><mo>∪</mo></math></span>LANL2DZ). Interaction of <strong>1</strong> and gold trimer nanoparticles occur between the Au atom and the O, N, and C atoms of <strong>1</strong>, or through the unconventional Au…H–O hydrogen bonding. Depending on the charge on the gold nanoparticle, these bonds may contribute differently to the formation of the complex. Binding energy calculations indicate that the neutral Au nanoparticles have the lowest, while cationic Au<sub>3</sub><sup>+</sup> nanoparticles have the highest affinity for interaction with <strong>1</strong>. Natural population analysis and charge transfers in the complexes are assessed by the natural bond orbital (NBO). Quantum theory of atoms in molecules (QTAIM) is also applied to interpret the nature of the bonding interactions.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115105"},"PeriodicalIF":3.0,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143328313","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 first-principle study of the interaction of the functionalized boron nitride nanotubes via Pd doping and Pd adsorption towards 2,3,7,8-tetrachlorodibenzo-p-dioxin

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.comptc.2025.115106

Ruoxi Wang , Rongxiu Zhu , Dongju Zhang

{"title":"The first-principle study of the interaction of the functionalized boron nitride nanotubes via Pd doping and Pd adsorption towards 2,3,7,8-tetrachlorodibenzo-p-dioxin","authors":"Ruoxi Wang , Rongxiu Zhu , Dongju Zhang","doi":"10.1016/j.comptc.2025.115106","DOIUrl":"10.1016/j.comptc.2025.115106","url":null,"abstract":"<div><div>In order to explore the applications of boron nitride nanotubes (BNNTs) in pollutant detection and removal, we perform two modified methods to functionalize BNNTs via Pd doping and Pd adsorption, and further investigate the adsorption interaction of these functionalized BNNTs towards highly toxic 2,3,7,8-tetrachlorodibenzo-<em>p</em>-dioxin (TCDD) by density functional theory (DFT) calculations. The results revealed that both Pd doping and Pd adsorption induce new impurity electronic states and improve the conductive performance of the BNNTs. However, the BNNT with Pd doping has notable distinctions in the DOS and spin DOSs compared to the BNNT with Pd adsorption, and particularly the former occurs spontaneous magnetization. These two functionalized BNNTs present the larger adsorption energy, clear electron density overlap and significant changes of DOSs towards TCDD with the respective electronic response signals compared with the pristine BNNT. These findings offer new possibilities to functionalize BNNTs via Pd doping or Pd adsorption to detect or remove dioxin.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115106"},"PeriodicalIF":3.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143138429","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

Thermochemistry of demethylation of methoxy groups in aromatic compounds: Applicability of DFT, G4, and G4(MP2) methods

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.comptc.2025.115104

Andrea Kováčová , Matej Uhliar , Dušica Simijonović , Edina H. Avdović , Vladimír Lukeš , Zoran Marković , Erik Klein

{"title":"Thermochemistry of demethylation of methoxy groups in aromatic compounds: Applicability of DFT, G4, and G4(MP2) methods","authors":"Andrea Kováčová , Matej Uhliar , Dušica Simijonović , Edina H. Avdović , Vladimír Lukeš , Zoran Marković , Erik Klein","doi":"10.1016/j.comptc.2025.115104","DOIUrl":"10.1016/j.comptc.2025.115104","url":null,"abstract":"<div><div>This work analyses O<img>C bond dissociation enthalpies (BDE) of aromatic compounds. BDE values were calculated for 23 <em>meta</em>- and <em>para</em>-substituted anisoles, together with polymethoxybenzenes and naturally occurring coumarins, using three theoretical methods: M06-2X, G4, and G4(MP2). Electron-donating groups decrease the O<img>C BDE values, while electron-withdrawing groups increase them. The G4 and M06-2X methodologies show excellent agreement with experimental data, although M06-2X tends to overestimate BDEs. The applicability of other functionals was also assessed. G4 data for studied anisoles and phenols confirm that substituent effect on O<img>C BDEs of anisoles and O<img>H BDEs of phenols is identical. Found Hammett-type dependences can be employed for the gas-phase BDE estimations for anisoles and phenols possessing other substituents with known <em>σ</em><sub>m</sub> and <em>σ</em><sub>p</sub><sup>+</sup> constants. Obtained results also emphasize the accuracy and computational efficiency of the G4(MP2) method and its applicability for the investigation of demethylation thermochemistry of larger molecules.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115104"},"PeriodicalIF":3.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142896","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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First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.comptc.2025.115107

Saman Yasin , Arslan Ali , M. Muddassir , Naeem Iqbal , N. Bano , M. Shakil

{"title":"First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications","authors":"Saman Yasin , Arslan Ali , M. Muddassir , Naeem Iqbal , N. Bano , M. Shakil","doi":"10.1016/j.comptc.2025.115107","DOIUrl":"10.1016/j.comptc.2025.115107","url":null,"abstract":"<div><div>Physical parameters such as structural, mechanical, electronic, optical and thermoelectric of lead (Pb) free halide double perovskites (DPs) Na<sub>2</sub>InBiX<sub>6</sub> (X = Cl, Br and I), are investigated using density function theory (DFT). Generalize gradient approximation (GGA) with Perdew Burke Ernzerhof (PBE) exchange correlation functional is used to find stable structural parameters. To calculate correct band gap, electronic band structures and density of states (DOS) are evaluated using both GGA-PBE and a hybrid functional HSE06. The optical and mechanical behavior is also evaluated for the considered materials. From the analysis of optical parameters, it is found that the absorption maximum peaks of the photon energy occurred in the visible and ultra violet (UV) region. The large absorption coefficient and higher dielectric constant made these DPs promising candidates for optoelectronics. The analysis of mechanical parameters revealed that these materials are stable. Thermoelectric parameters i.e. thermoelectric parameters, Seebeck coefficient, figure of merit, power factor, electrical conductivity, carrier's concentration and thermal conductivity are also calculated and discussed.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115107"},"PeriodicalIF":3.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143768","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

Improving the electronic and optical properties of silicene by doping with transition metals – A DFT investigation

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.comptc.2025.115117

P. Kalpana Devi, K.K. Singh

{"title":"Improving the electronic and optical properties of silicene by doping with transition metals – A DFT investigation","authors":"P. Kalpana Devi, K.K. Singh","doi":"10.1016/j.comptc.2025.115117","DOIUrl":"10.1016/j.comptc.2025.115117","url":null,"abstract":"<div><div>The density functional method is used to study the structural, electronic, and optical properties of pristine silicene and, also the modification happened in these properties due to the substitutional and additional doping of transition metals atoms, which include Au, Ag, Co, Cu, Fe, Ni, Pd, Pt and Zn. Firstly we constructed the structure by replacing one silicon atom with a metal atom using the substitutionally doped method. We also studied by adding the metal atom in the hollow region of the silicene sheet using the additional doped method. An analysis of the structural characteristics and stability of the designed structures has been performed by calculating the formation energy. The electronic properties of both pristine and doped silicene systems, including the HOMO-LUMO gap, the density of states, dipole moment, Mulliken, and NBO charge distribution, as well as quantum chemical parameters and optical properties such as the maximum absorption wavelength, excitation energy, and oscillator strength, have been thoroughly examined and analyzed. In conclusion, doping metals by both methods changed the characteristics of silicene and it is anticipated that the doping of silicene with transition metals will provide renewed opportunities for adjusting and strengthening silicene's electrical and optical properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115117"},"PeriodicalIF":3.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143767","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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Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: Effects of various donors on photovoltaic performances

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-27 DOI: 10.1016/j.comptc.2025.115101

Xuzhou Ran, Caibin Zhao, Minfeng Yin, Kexin Li, Xiaohu Yu, Lingxia Jin

{"title":"Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: Effects of various donors on photovoltaic performances","authors":"Xuzhou Ran, Caibin Zhao, Minfeng Yin, Kexin Li, Xiaohu Yu, Lingxia Jin","doi":"10.1016/j.comptc.2025.115101","DOIUrl":"10.1016/j.comptc.2025.115101","url":null,"abstract":"<div><div>In this work, nine novel organic dyes based on ZL003 molecule have been designed by modulating the donor unit, and their photoelectric and photovoltaic properties have been systematically evaluated with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations coupled with Marcus charge transfer model. It is found that the donor variation in the D-A-π-A dyes plays important roles in modifying and tuning photophysical properties of organic dyes. More importantly, under one sun illumination, the dye M3/M4/M5 designed in this work shows high power conversion efficiency (PCE) of 15.02/14.34/14.13 % with a <em>J</em><sub>SC</sub> of 22.12/21.03/21.17 mA∙cm<sup>−2</sup>, <em>V</em><sub>OC</sub> of 966/969/953 mV, and <em>FF</em> of 70.3/70.4/70.1 %, which indicates that these three dyes should be promising organic sensitizers for dye-sensitized solar cells. In brief, we hope that our work provides some important hints for the design and synthesis of organic dyes with the high performance.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115101"},"PeriodicalIF":3.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143770","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