Computational and Theoretical Chemistry最新文献_第4页

Coronene and BN isosters of coronene: Revealing the electron density distribution using magnetic shielding maps 电晕和电晕的BN异构体：利用磁屏蔽图揭示电子密度分布

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-07-04 DOI: 10.1016/j.comptc.2025.115369

Muntadar A.H. Al-Yassiri , Marija Baranac-Stojanović

引用次数: 0

Comparison of quantum chemical approach and mixed approach using AI in study of reactions involving silanediamides 量子化学方法与人工智能混合方法在硅二胺反应研究中的比较

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-07-03 DOI: 10.1016/j.comptc.2025.115348

P.A. Martynenko

{"title":"Comparison of quantum chemical approach and mixed approach using AI in study of reactions involving silanediamides","authors":"P.A. Martynenko","doi":"10.1016/j.comptc.2025.115348","DOIUrl":"10.1016/j.comptc.2025.115348","url":null,"abstract":"<div><div>Silanediamines and their derivatives are of significant interest due to their potential applications in materials science and as versatile ligands in coordination chemistry.</div><div>This study focuses on the problems of synthesis of silanediamines and their derivatives, exploring their reactivity through a quantum chemical approach and mixed QC and AI (artificial intelligence) approach using a software package MLAtom that is in the public domain. Silanediamines can be deprotonated to form highly reactive mono- and di-anionic species, serving as precursors for various oligomeric and cyclic structures. The experimental challenges associated with silanediamine chemistry, including side reactions, decomposition, and oligomerization, necessitate a deeper understanding of reaction mechanisms at the molecular level. Therefore, we employ quantum chemical simulations to investigate the thermodynamic profiles of reactions involved in the synthesis of silanediamine derivatives. After that, we compare the obtained data with the data obtained using artificial intelligence and draw conclusions about the advisability of using one approach or another.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115348"},"PeriodicalIF":3.0,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572895","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 studies for searching of anti-microbial excipients for the novel formulation of clindamycin 克林霉素新剂型抗菌辅料的DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-07-02 DOI: 10.1016/j.comptc.2025.115357

Mrinal Kanti Si , Shweta Singh Chauhan , Ayush Rahangdale , Maitreyi Pathak , Ankita Singh , Nirnith Devireddy , Pranav Karmwar

{"title":"DFT studies for searching of anti-microbial excipients for the novel formulation of clindamycin","authors":"Mrinal Kanti Si , Shweta Singh Chauhan , Ayush Rahangdale , Maitreyi Pathak , Ankita Singh , Nirnith Devireddy , Pranav Karmwar","doi":"10.1016/j.comptc.2025.115357","DOIUrl":"10.1016/j.comptc.2025.115357","url":null,"abstract":"<div><div>Pharmaceutical excipients serve vital roles in drug formulations as preservatives, coloring agents, lubricants, binders, disintegrates, and diluents. Clindamycin, lincosamide antibiotic, is widely used to treat various bacterial infections, including osteomyelitis joint infections, pelvic inflammatory disease, strep throat, pneumonia, acute otitis media, and endocarditis. It is available in multiple dosage forms such as oral, intravenous, topical, and vaginal formulations. Among common preservatives, benzyl alcohol is frequently used in clindamycin formulations. Density Functional Theory (DFT) has been employed to investigate the physical and chemical stability of clindamycin in the presence of three preservative excipients: phenol, benzyl alcohol, and <em>o</em>-phenyl phenol. Molecular interactions have been analysed using calculated binding energies, molecular electrostatic potential (MESP) maps, and topological parameters. Chemical stability has been further evaluated through simulated infrared (IR) spectra. The DFT-based computational approach enabled the comparative assessment of excipient-drug interactions to identify the most suitable preservative excipient for clindamycin formulation.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115357"},"PeriodicalIF":3.0,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563260","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

Viability of transition metal decorated phosphorene nanoflakes as catalysts for carbon dioxide reduction: A theoretical study 过渡金属修饰磷烯纳米片作为二氧化碳还原催化剂的可行性：理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-07-01 DOI: 10.1016/j.comptc.2025.115356

Cesar Gabriel Vera-de la Garza, Daniela Osorio Sandoval, Serguei Fomine

{"title":"Viability of transition metal decorated phosphorene nanoflakes as catalysts for carbon dioxide reduction: A theoretical study","authors":"Cesar Gabriel Vera-de la Garza, Daniela Osorio Sandoval, Serguei Fomine","doi":"10.1016/j.comptc.2025.115356","DOIUrl":"10.1016/j.comptc.2025.115356","url":null,"abstract":"<div><div>The reduction of CO<sub>2</sub> using transition metal-decorated phosphorene catalysts was investigated via computational methods. Calculations revealed that metal-phosphorene interactions modulate catalytic activity. Phosphorene nanoflakes decorated with metals exhibited Gibbs free binding energies between −73.3 and − 83.2 kcal/mol, with Mn showing the highest binding energy. Reaction pathway studies indicated that CO<sub>2</sub> reduction with H<sub>2</sub> favors HCOOH formation over CO. Subsequent reduction of HCOOH to CH<sub>2</sub>O and CH<sub>3</sub>OH displayed lower energy barriers for Mn and Fe, while Ni showed inferior efficacy. CH<sub>4</sub> formation from MeOH required high activation energies, becoming viable only under moderate heating (400 K). Results highlighted selectivity toward HCOOH and CH<sub>3</sub>OH, avoiding direct CH<sub>4</sub> formation from CH<sub>2</sub>O due to prohibitive kinetic barriers. Mn- and Fe-decorated phosphorene systems emerged as promising catalysts for CO<sub>2</sub> reduction, offering high activity and selectivity at ambient or moderately heated conditions, whereas Ni exhibited limitations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115356"},"PeriodicalIF":3.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549107","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 investigation of organic dyes for dye-sensitized solar cell applications: effect of auxiliary acceptor groups 染料敏化太阳能电池中有机染料应用的理论研究：辅助受体基团的影响

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-06-30 DOI: 10.1016/j.comptc.2025.115359

Omar Britel, Asmae Fitri, Yassir Sekkat, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi

{"title":"Theoretical investigation of organic dyes for dye-sensitized solar cell applications: effect of auxiliary acceptor groups","authors":"Omar Britel, Asmae Fitri, Yassir Sekkat, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi","doi":"10.1016/j.comptc.2025.115359","DOIUrl":"10.1016/j.comptc.2025.115359","url":null,"abstract":"<div><div>Using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), the efficiency of a series of novel organic D-π-A-π-A dyes with different auxiliary acceptors in dye-sensitized solar cells (DSSCs) was predicted. The geometrical structures, electronic and optical properties and some key parameters related to energy conversion efficiency, such as light harvesting efficiency (LHE), electron injection driving force (ΔG<sub>inject</sub>), electron regeneration energy (ΔG<sub>reg</sub>) and excitation lifetime (τ) of all the investigated dyes were determined and discussed. In addition, dye/(TiO<sub>2</sub>)<sub>9</sub> systems were also studied. The results show that all the dyes substituted by auxiliary acceptors (<strong>QL3–1</strong> to <strong>QL3–5</strong>) have a very narrow energy gap, resulting in a broad UV–Vis absorption spectrum and a red shift in wavelength compared with the reference dye <strong>QL3</strong>. Among the dyes, <strong>QL3–4</strong> and <strong>QL3–5</strong> have a remarkably narrow energy gap, a significant red shift in peak wavelength (λ<sub>max</sub>), a longer excited lifetime (τ) and a large dipole moment μ<sub>normal</sub> that will produce a higher open circuit voltage (V<sub>OC</sub>). This indicates that the organic dyes <strong>QL3–4</strong> and <strong>QL3–5</strong> are suitable dyes for improving the overall energy conversion performance of DSSCs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115359"},"PeriodicalIF":3.0,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534337","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

Adsorption performance of pristine and Zn-BC3 monolayer for ciprofloxacin and levofloxacin removal 原生层和锌- bc3单层对环丙沙星和左氧氟沙星的吸附性能

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-06-30 DOI: 10.1016/j.comptc.2025.115355

Sajida Munsif , Khurshid Ayub , Mohammad Nur-e-Alam , Attiq Ur-Rehman , Zaheer Ul-Haq

{"title":"Adsorption performance of pristine and Zn-BC3 monolayer for ciprofloxacin and levofloxacin removal","authors":"Sajida Munsif , Khurshid Ayub , Mohammad Nur-e-Alam , Attiq Ur-Rehman , Zaheer Ul-Haq","doi":"10.1016/j.comptc.2025.115355","DOIUrl":"10.1016/j.comptc.2025.115355","url":null,"abstract":"<div><div>The adsorption of ciprofloxacin (CIP) and levofloxacin (LEVO) on pristine boron carbide (BC<sub>3</sub>) and Zn-decorated boron carbide (Zn-BC<sub>3</sub>) monolayer is explored using the density functional theory (DFT) study. Investigations were conducted using the quantum theory of atoms in molecules (QTAIM) analysis, natural bond orbital (NBO) charge analysis, electrostatic potential maps (ESP), non-covalent interaction (NCI) analysis, and density of states (DOS) plots. The adsorption of antibiotics on the pristine BC<sub>3</sub> monolayer was weak physisorption. However, the adsorption of CIP and LEVO on Zn-BC<sub>3</sub> was chemisorption with adsorption energies of −1.37 and − 1.36 eV, respectively. QTAIM analysis depicted the presence of strong interactions between the drug molecules and the Zn-BC<sub>3</sub> monolayer. From the NBO analysis, it was observed that the charge transfer in the LEVO@Zn-BC<sub>3</sub> complex was the highest (0.588 e<sup>−</sup>) compared to the CIP@Zn-BC<sub>3</sub> (0.240 e<sup>−</sup>). LEVO@Zn-BC<sub>3</sub> complex exhibited the smallest HOMO-LUMO gap (E<sub>g</sub> = 2.33 eV) among the two, suggesting that the adsorption of LEVO on the Zn-BC<sub>3</sub> was more favorable. The decrease in E<sub>g</sub> significantly enhances the electrical conductivity, which can be converted to an electrical signal; thus, it can be used as an electronic sensor for detecting these drug molecules. This study demonstrated the promising application of BC<sub>3</sub> monolayer as an effective adsorbing/sensing material for the removal of ciprofloxacin and levofloxacin.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115355"},"PeriodicalIF":3.0,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144557459","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

Novel square-octagon antimony phosphide nanosheets as adsorbing medium for some polycyclic aromatic hydrocarbon - a first-principles study 新型方形八角形磷化锑纳米片吸附多环芳烃的第一性原理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-06-28 DOI: 10.1016/j.comptc.2025.115352

V.M. Haripriyaa, V. Nagarajan, R. Chandiramouli

{"title":"Novel square-octagon antimony phosphide nanosheets as adsorbing medium for some polycyclic aromatic hydrocarbon - a first-principles study","authors":"V.M. Haripriyaa, V. Nagarajan, R. Chandiramouli","doi":"10.1016/j.comptc.2025.115352","DOIUrl":"10.1016/j.comptc.2025.115352","url":null,"abstract":"<div><div>Recently two-dimensional materials have been studied for sensing technology in an effort to enhance hazardous gas/vapour monitoring. For the first time, we examined the potential of square-octagon antimony phosphide (so-SbP) nanosheets as chemical nanosensors towards the detection of toxic polycyclic aromatic hydrocarbons (PAHs) such as benz(<em>a</em>)anthracene (ba), benzo(<em>a</em>)pyrene (bp) and benzo(<em>b</em>)fluoranthene (bf) using first-principles study. Initially, structural stability is verified by the phonon band spectrum and formation energy. Subsequently, the electronic attributes are analysed using band structure and projected density of states (PDOS) maps. The computed energy gap of the so-SbP sheet is 2.262 eV which validates the material's semiconducting nature. Furthermore, the effect of adsorption energy, charge transfer, and relative band gap alterations are examined to study the interaction of the above-mentioned PAHs on so-SbP sheets. Based on the findings, we concluded that the so-SbP nanosheets are an effective material for sensing PAHs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115352"},"PeriodicalIF":3.0,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534335","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

Fluoride, chloride, and bromide complexation behaviors of carbon and silicon carbide nanotubes functionalized with phenyl-urea/thiourea derivatives: An ab initio investigation 苯基脲/硫脲衍生物功能化碳和碳化硅纳米管的氟化物、氯化物和溴化物络合行为：从头开始研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-06-28 DOI: 10.1016/j.comptc.2025.115354

Wandee Rakrai , Thanawat Somtua , Chanukorn Tabtimsai , Somchai Keawwangchai , Tasawan Keawwangchai , Banchob Wanno

{"title":"Fluoride, chloride, and bromide complexation behaviors of carbon and silicon carbide nanotubes functionalized with phenyl-urea/thiourea derivatives: An ab initio investigation","authors":"Wandee Rakrai , Thanawat Somtua , Chanukorn Tabtimsai , Somchai Keawwangchai , Tasawan Keawwangchai , Banchob Wanno","doi":"10.1016/j.comptc.2025.115354","DOIUrl":"10.1016/j.comptc.2025.115354","url":null,"abstract":"<div><div>Designed receptors of phenyl-urea and phenyl-thiourea derivatives and their functionalization on (5,5) armchair carbon and silicon carbide nanotubes were investigated for their fluoride, chloride, and bromide complexation behaviors. Structural, energetic, and electronic properties of phenyl-urea derivatives, phenyl-thiourea derivatives, carbon nanotubes functionalized with phenyl-urea derivatives, silicon carbide nanotubes functionalized with phenyl-urea derivatives, carbon nanotubes functionalized with phenyl-thiourea derivatives, and silicon carbide nanotubes functionalized with phenyl-thiourea derivatives, as well as their complexes with studied ions, were systematically computed using an <em>ab initio</em> method. The results reveal that all studied ions can form stable complexes with the receptors via exothermic processes facilitated by hydrogen bonding interactions. Remarkably, the fluoride ion exhibits the strongest complexation interaction with all designed receptors. Furthermore, the electronic properties of the receptors in gas, water, and DMSO phases are significantly altered upon complexation with studied ions. These findings suggest that all receptors display strong potential for halide ion sensing applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115354"},"PeriodicalIF":3.0,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144523656","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 engineering of photocatalytic performance of g-C3N6 for sustainable building environment remediation g-C3N6光催化性能应变工程在可持续建筑环境修复中的应用

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-06-28 DOI: 10.1016/j.comptc.2025.115353

Ying Yuan

引用次数: 0

Cutting-edge DFT-driven design of end-capped acceptor-modified hole transporters: Unraveling next-generation optoelectronic properties for high-performance perovskite photovoltaics 尖端dft驱动的端封受体修饰的空穴转运体设计：揭示高性能钙钛矿光伏的下一代光电特性

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-06-27 DOI: 10.1016/j.comptc.2025.115347

Sidra Manzoor, Sajjad Ali, Rasheed Ahmad Khera, Ruba Munir, Saima Noreen

{"title":"Cutting-edge DFT-driven design of end-capped acceptor-modified hole transporters: Unraveling next-generation optoelectronic properties for high-performance perovskite photovoltaics","authors":"Sidra Manzoor, Sajjad Ali, Rasheed Ahmad Khera, Ruba Munir, Saima Noreen","doi":"10.1016/j.comptc.2025.115347","DOIUrl":"10.1016/j.comptc.2025.115347","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) hold great promise in solving global energy issues. In this study, we present a novel method for improving PSC performance by designing and synthesizing seven extremely effective hole transport layer (HTL) molecules, identified as A2D1–A2D7. This approach incorporates acceptor groups into a planar anthracene with triphenylamine (TPA) side chains through thiophene bridges, improving the materials' optoelectronic properties for PSC applications. These customized HTL molecules display low exciton binding energies (ranging from -0.483 to -−0.082 eV), signifying efficient charge separation and transport. Optical analysis shows narrow energy gaps (between 1.02–1.76 eV) and broad absorption across the visible spectrum, which boosts light harvesting and photocurrent generation in PSCs. The molecules also exhibit low hole reorganization energies (0.0072442–0.0092753 eV). These findings provide fresh insights into the design of anthracene-based HTL molecules. This work offers a promising approach for developing high-performance materials for next-generation solar technologies.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1251 ","pages":"Article 115347"},"PeriodicalIF":3.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144502489","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