Computational and Theoretical Chemistry最新文献_第10页

Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study 用 B12N12 纳米笼对 4-(2,11-二异丙基苯并五苯-5-基)甲基发色团进行结构调整以增强 NLO 性能：DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-20 DOI: 10.1016/j.comptc.2024.114878

Iqra Shafiq , Romaisa Zahid , Misbah Azhar , Muhammad Haroon , Tansir Ahamad , Saifullah Bullo , Rajeh Alotaibi

{"title":"Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study","authors":"Iqra Shafiq , Romaisa Zahid , Misbah Azhar , Muhammad Haroon , Tansir Ahamad , Saifullah Bullo , Rajeh Alotaibi","doi":"10.1016/j.comptc.2024.114878","DOIUrl":"10.1016/j.comptc.2024.114878","url":null,"abstract":"<div><div>Currently, key electronic and nonlinear optics (NLO) properties of <strong>DPOB</strong> chromophore were explored through doping with B<sub>12</sub>N<sub>12</sub> nanocage. Therefore, two complexes <strong>I</strong> and <strong>II</strong> were designed by doping nanocage on methoxy and carbonyl group of <strong>DPOB</strong> at minimum distance. The DFT/TD-DFT approaches at B3LYP-GD3/6-311G(d,p) functional were utilized to accomplished the NLO properties. A band gap: 3.109 and 2.707 <em>eV</em> in complexes <strong>I</strong> and <strong>II</strong>, respectively with higher value of softness and least hardness were investigated in doped material than their pure forms (<strong>DPOB</strong> and <strong>B<sub>12</sub>N<sub>12</sub></strong>). The hyperpolarizability of studied compounds increases as: <strong>B<sub>12</sub>N<sub>12</sub></strong> < <strong>DPOB</strong><<strong>Complex I</strong><<strong>Complex II</strong>. Among all investigated compounds, complex <strong>II</strong> showed the maximum values of dipole moment (15.826 <em>D</em>), linear polarizability (7.04 × 10<sup>2</sup> <em>a.u.</em>) and non-linear polarizability (<em>β</em><sub>tot</sub> = 4.13 × 10<sup>3</sup> and <em>γ<sub>tot</sub></em> = 6.70 × 10<sup>5</sup><em>a.u.</em>). These findings illustrated that doping of inorganic nanocages over organic surfaces is an efficient strategy to improve the NLO properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114878"},"PeriodicalIF":3.0,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359582","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

Adenosyl derivatives as a potential inhibitors of NS3 protease of Japanese encephalitis virus (JEV): In silico molecular insight into therapeutic discovery 腺苷衍生物作为日本脑炎病毒（JEV）NS3蛋白酶的潜在抑制剂：从硅学分子角度洞察治疗发现

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-19 DOI: 10.1016/j.comptc.2024.114848

Rakesh Kumar Tiwari, Vinayak Pandey, R.P. Ojha, Vishnudatt Pandey, Muralidhar Pandey

引用次数: 0

Schleyer hyperconjugative aromaticity in indene scaffolds 茚支架中的 Schleyer 超共轭芳香性

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-19 DOI: 10.1016/j.comptc.2024.114881

Niayesh Hajialiakbari , Hamid Saeidian , Zohreh Mirjafary , Javad Mokhtari

{"title":"Schleyer hyperconjugative aromaticity in indene scaffolds","authors":"Niayesh Hajialiakbari , Hamid Saeidian , Zohreh Mirjafary , Javad Mokhtari","doi":"10.1016/j.comptc.2024.114881","DOIUrl":"10.1016/j.comptc.2024.114881","url":null,"abstract":"<div><div>In the present research, the Schleyer hyperconjugative aromaticity was used to enhance the aromaticity of indene scaffolds. The first section of the research focused on examining the thermodynamic stability and electronic characteristics of the four structural isomers of indene. Results indicate that 1H-indene scaffolds are the most stable thermodynamic isomers of indene derivatives exceeding 100 kJ/mol. The hierarchy of stability is as follows: 1H-indenes > 2H-indenes > 5H-indenes > 4H-indenes. The aromaticity of 5- and 6-membered rings in the isomeric structures was investigated using the B3LYP/6–311 + G(d,p) method in the second section of the study. The hyperconjugative aromaticity of 5MR and 6MR was assessed using the harmonic oscillator model of aromaticity index, Bird index, Shannon index, aromatic fluctuation index, and the nucleus independent chemical shift. The results reveal that introducing electron-donating groups on 6MR enhances the aromaticity of 5MR. Moreover, adding two fluorine atoms on the C<sub>sp</sub><sup>3</sup> site negatively affects the aromaticity and induces antiaromaticity in the indene scaffold. Based on aromaticity data, the order of increasing aromaticity in the presence of different groups is F < CH<sub>3</sub> < H < SiH<sub>3</sub> < GeH<sub>3</sub> < Si(CH<sub>3</sub>)<sub>3</sub> < Ge(CH<sub>3</sub>)<sub>3</sub>. The extent of the Schleyer hyperconjugation interaction was also quantified using the E<sup>(2)</sup> parameter obtained from the NBO calculations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114881"},"PeriodicalIF":3.0,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311284","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

Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation 碱基半金属作为自旋电子学和能量收集应用的可持续材料 - 材料计算

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-19 DOI: 10.1016/j.comptc.2024.114871

Klinton Brito K. , Sudharsan J.B. , Srinivasan M. , Ramasamy P.

{"title":"Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation","authors":"Klinton Brito K. , Sudharsan J.B. , Srinivasan M. , Ramasamy P.","doi":"10.1016/j.comptc.2024.114871","DOIUrl":"10.1016/j.comptc.2024.114871","url":null,"abstract":"<div><div>The structural, mechanical, electronic, magnetic, and thermoelectric properties of alkali-based half-Heusler alloys (LiCrGe, LiCrSn, and LiCrPb) are investigated using the Wien2k code. These alloys exhibit half-metallic behavior in both ferromagnetic and antiferromagnetic phases. A phase transition from a stable ferromagnetic phase to a more stable antiferromagnetic phase indicates ductility. In the antiferromagnetic phase, using GGA exchange–correlation functional with 10,000 <span><math><mi>K</mi></math></span>-points, a band gap is observed in the spin-up state, with band gap energies of 0.9367 eV, 0.7762 eV, and 0.7913 eV, respectively. The alloys have a spin magnetic moment of −3<span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span>, consistent with the Slater–Pauling rule. They also exhibit high Curie temperatures and 100% spin polarization in the spin-down state. The alloys LiCrZ (Z <span><math><mo>=</mo></math></span> Ge, Sn, Pb) shows promising thermoelectric behavior. Using the BolzTrap package, we observed, high Seebeck coefficient, electrical conductivity, low thermal conductivity, and enhanced power factor. The p-type LiCrZ (Z <span><math><mo>=</mo></math></span> Ge, Sn, Pb) compounds show thermoelectric figure of merit of 0.52, 0.76, and 0.84 at 1200 K, while n-type compounds have figure of merit of 0.56, 0.65, and 0.80 at the same temperature. These properties make these materials promising for spintronic and thermoelectric applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114871"},"PeriodicalIF":3.0,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315790","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

Investigation of Chrysene heterodimers complexes potential energy surface using ab initio computational methods 利用 ab initio 计算方法研究菊烯异二聚体复合物的势能面

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-18 DOI: 10.1016/j.comptc.2024.114864

Ali Hamzah Alessa

{"title":"Investigation of Chrysene heterodimers complexes potential energy surface using ab initio computational methods","authors":"Ali Hamzah Alessa","doi":"10.1016/j.comptc.2024.114864","DOIUrl":"10.1016/j.comptc.2024.114864","url":null,"abstract":"<div><p>Numerous chemical and biological entities are greatly impacted by non-covalent interactions in terms of their stability and structure. One such example is the interaction of aromatic rings. These interactions are highly valued in the domains of astrochemistry, biology, chemistry, biochemistry, and material science. The main goals of this study are to explore the Potential Energy Surface (PES) of Chrysene (Chy) heterodimers, identify the most stable configurations among the Chy-Bz, Chy-Np, and Chy-Anth heterodimer complexes, and analyze the inter-molecular interactions between these molecules. This analysis was conducted utilizing <em>ab initio</em> computational techniques. On their PES, the Chy-Np heterodimer exhibited four minima, while the Chy-Bz and Chy-Anth heterodimer complexes showed three. Compared to conformers oriented perpendicularly, co-facial arrangement conformers in Chy heterodimer complexes have stable structures. The global minimum structure of Chy-Bz has been determined to be the face isomer, while Chy-Np and Chy-Anth have global minimum structures of the cross isomer. The binding energies of the structures generated by MP2 are higher than those of DFT-D3, DFT-D4, and SCS-MP2. Optimized geometries and binding energies of larger hydrocarbon aromatic systems are explained in detail by B3LYP-D3 and the recently created B3LYP-D4.</p></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114864"},"PeriodicalIF":3.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270414","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

Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D Nanoparticles 金、铜、MoO2 和 MoS2 二维纳米粒子吸附 CO 的比较研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-18 DOI: 10.1016/j.comptc.2024.114877

N. Ngom , A.J. Etindele , N.F. Andriambelaza , C. Nithaya , A.S. Wakata , S. Kenmoe

{"title":"Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D Nanoparticles","authors":"N. Ngom , A.J. Etindele , N.F. Andriambelaza , C. Nithaya , A.S. Wakata , S. Kenmoe","doi":"10.1016/j.comptc.2024.114877","DOIUrl":"10.1016/j.comptc.2024.114877","url":null,"abstract":"<div><div>This study focuses on a comparative analysis of the electronic properties of triangular, irregular hexagonal, and octagonal 2D nanoparticles containing 10, 12, and 14 motifs, made of Au, Cu, MoO<sub>2</sub>, and MoS<sub>2</sub>. The investigation was carried out using density functional theory. The formation energies and vibrational frequencies demonstrate that the 2D nanostructure configurations can exist as stable structures. Edge atoms with lower coordination numbers than central atoms, are the preferred sites for CO adsorption. Using orbital-weighting dual descriptors calculated from Fukui functions enabled the identification of a majority nucleophilic attack sites in Au and Cu nanoparticles, while MoO<sub>2</sub> and MoS<sub>2</sub>-based nanoparticles present almost as many electrophilic sites as nucleophilic sites. The charge transferred between the nanostructures and the CO molecule and the redistribution of the projected density of states were used to assess the strength of interfacial bonds and the nature of the fundamental interaction involved in the bonding.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114877"},"PeriodicalIF":3.0,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effects of graphene reinforcement on morphology, thermophysical, and mechanical properties of polyvinyl alcohol and polyacrylamide in condensed phases 石墨烯增强对凝聚相中聚乙烯醇和聚丙烯酰胺的形态、热物理和机械性能的影响

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-17 DOI: 10.1016/j.comptc.2024.114875

Pabitra Narayan Samanta, Devashis Majumdar, Jerzy Leszczynski

{"title":"Effects of graphene reinforcement on morphology, thermophysical, and mechanical properties of polyvinyl alcohol and polyacrylamide in condensed phases","authors":"Pabitra Narayan Samanta, Devashis Majumdar, Jerzy Leszczynski","doi":"10.1016/j.comptc.2024.114875","DOIUrl":"10.1016/j.comptc.2024.114875","url":null,"abstract":"<div><div>The subtle interplay of noncovalent interaction in enhancing the compatibility between the graphene-based material and the oligomers of polyvinyl alcohol (PVA) and polyacrylamide (PAM) in the solvent phase is unraveled within the framework of all-atom classical force field-based molecular dynamics (MD) simulations. The decomposition of binding free energy analysis demonstrates that the interaction between polymer segments and graphene (G)-surface crucially emanates from the van der Waals (vdW) interactions, while the adsorption of polymer chains on the graphene oxide (GO)-surface is influenced by vdW and electrostatic interactions. The influence of diverse factors including the strain rate, the size of the nanofiller, the number of oligomers, and the thermal quenching rate on controlling the morphology, mechanical, and thermophysical properties of the graphene-reinforced polymer nanocomposites are further explored. The uniaxial deformation simulations of the graphene-reinforced PVA and PAM matrices show that the interfacial mechanical strength is escalated for the G-PVA nanocomposite. The inclusion of graphene nanofiller reduces the polymer chain mobility and increases the intermolecular interaction, which in turn enhances the toughness of the graphene-polymer composites. Increasing the strain rate raises the yield strength and modulus, making the composites appear stronger and stiffer. As evidenced by the predicted glass transition temperature, the thermal stability of the PVA and PAM matrices is significantly improved by the graphene reinforcement.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114875"},"PeriodicalIF":3.0,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311283","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

Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study 1,1′-偶氮双-1,2,3-三唑的光致变色反应途径：CASSCF 和自旋翻转 DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-15 DOI: 10.1016/j.comptc.2024.114870

Liangyue Cheng

{"title":"Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study","authors":"Liangyue Cheng","doi":"10.1016/j.comptc.2024.114870","DOIUrl":"10.1016/j.comptc.2024.114870","url":null,"abstract":"<div><p>This study employed multiconfigurational CASSCF and MS-CASPT2 methods to investigate the photoinduced isomerization mechanism of 1,1′-azobis-1,2,3-triazole. The MS-CASPT2//CASSCF computational results indicate that the photoisomerization reaction of 1,1′-azobis-1,2,3-triazole involves a non-adiabatic transition pathway through the S<sub>2</sub> state. After photoexcitation to the S<sub>2</sub> state, the molecule undergoes internal conversion to reach S<sub>1</sub>-min, followed by a non-radiative transition back to the ground state. The S<sub>1</sub>/S<sub>0</sub>-CI and S<sub>1</sub>-min have similar structures and close energies, which facilitates unidirectional rotation. The weak coupling between the ground state and excited states may be due to the strong electron-withdrawing nature of the N<sub>8</sub> chain. Additionally, using the MS-CASPT2//CASSCF computational results as a reference, we compared the differences in describing the photoisomerization process of this compound using the SF-DFT method, both qualitatively and quantitatively. The results demonstrate that the SF-DFT method significantly underestimates the energy of the S<sub>1</sub> state. These findings are expected to deepen the understanding of non-adiabatic transitions in the photoinduced rotation of high-nitrogen compounds and provide theoretical insights for other high-nitrogen compounds that may exhibit photochromism.</p></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114870"},"PeriodicalIF":3.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142243747","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 computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug 原始和掺杂金属的 BC2N 纳米管对环吡酮胺药物灵敏检测作用的计算研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-15 DOI: 10.1016/j.comptc.2024.114868

Anupam Yadav , Mohammed Ahmed Mustafa , Esraa Ahmed Said , Kamil K. Atiyah Altameemi , Mustafa Jassim Al-saray , Shahad Abdulhadi Khuder , Abdul Malik , Hussein Muhi Hariz , Ahmed Muzahem Al-Ani , Sally Salih Jumaa , Yusra Mohammed Ali , Munther Kadhim Abosaoda

{"title":"The computational investigation of the role of pristine and metal-doped BC2N nanotubes for sensitive detection of ciclopirox drug","authors":"Anupam Yadav , Mohammed Ahmed Mustafa , Esraa Ahmed Said , Kamil K. Atiyah Altameemi , Mustafa Jassim Al-saray , Shahad Abdulhadi Khuder , Abdul Malik , Hussein Muhi Hariz , Ahmed Muzahem Al-Ani , Sally Salih Jumaa , Yusra Mohammed Ali , Munther Kadhim Abosaoda","doi":"10.1016/j.comptc.2024.114868","DOIUrl":"10.1016/j.comptc.2024.114868","url":null,"abstract":"<div><div>Even though Ciclopirox (CPX) plays a critical role in the treatment of pancreatic, colorectal, and breast cancers, some side effects are attributable to CPX. Thus, determining the content of CPX in biological specimens is critical. The contribution of CPX to the activity of the intrinsic and Au-decorated BC<sub>2</sub>N nanotubes (BC<sub>2</sub>NNT) has been analyzed in this research by employing density functional theory estimations. According to the results, the gold decoration resulted in a noticeable improvement in BC<sub>2</sub>NNT toward CPX and increased value of BC<sub>2</sub>NNT sensing response from 9.3 to 307.1. Furthermore, a short recovery was allowed (approximately 1.12 <em>sec</em>) in order to desorb CPX from the Au@BC<sub>2</sub>NNT exterior. The CPX-Au@ BC<sub>2</sub>NNT interaction decreased in the aqueous solution, which led to a declined Au@BC<sub>2</sub>NNT sensing response from a value of 307.1 to 260.0. However, in accordance with our results, by employing the gold-doping process, one may transform BC<sub>2</sub>NNT into an appropriate sensor for CPX.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114868"},"PeriodicalIF":3.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142327870","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

Catalytic pyrolysis mechanism of waste R134a/R32 refrigerant mixture over Cu(1 1 1) surface: Density functional theory study 废 R134a/R32 制冷剂混合物在 Cu(1 1 1) 表面的催化热解机理：密度泛函理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-09-15 DOI: 10.1016/j.comptc.2024.114876

Mengna Bai , Erguang Huo , Shukun Wang , Shouyin Cai , Shijie Zhang

引用次数: 0