Molecular Systems Design & Engineering最新文献

{"title":"Heterogeneous nucleation and growth of MOF crystals on polymer substrate to fabricate chitosan/ZIF-8 hydrogels for efficient capture of CO2","authors":"Chao Li, Fengchuan Guo, Zongxin Li, Naipu He, Wen Li and Xuerui Zhao","doi":"10.1039/D3ME00145H","DOIUrl":"10.1039/D3ME00145H","url":null,"abstract":"<p >A chitosan/ZIF-8 hydrogel (CGsZ<em>x</em>) was fabricated by <em>in situ</em> nucleation and growth of ZIF-8 crystals with a tunable morphology in chitosan hydrogel (CG) networks, and used as an ideal adsorbent for CO<small>₂</small>. The CG has heterogeneous nucleation sites and was then soaked sequentially in a methanolic solution of Zn(NO<small>₃</small>)<small>₂</small>·6H<small>₂</small>O and then a methanolic solution of 2-methylimidazole (2MeIM), and then combined with Zn<small>²⁺</small> by forming a Zn–N coordination bond, and then the ZIF-8 crystals were formed on the CG. The growth and distribution of the ZIF-8 crystals in the CG network were achieved by regulating the molar ratio of Zn<small>²⁺</small> to the glucosamine of the CS. In particular, the ZIF-8 crystals with spherical, cubic, tetrahedral, and cuboid shapes on the CGsZ<em>x</em> were tuned by adjusting the molar ratio of Zn<small>²⁺</small> to the glucosamine of CS. In addition, the ZIF-8 crystal with a petaloid morphology on the CG was obtained by using sodium tripolyphosphate (STPP) as a crosslinker. The synergistic effect of heterogeneous nucleation and coordination modulation were the main factors for the change of morphology and size of ZIF-8. The CGsZ<em>x</em> exhibited a 441.7% adsorption capacity for CO<small>₂</small> which was higher than that of CG, and 65.3% higher than that of ZIF-8. After recycling five times, the adsorption capacity of the composite for C<small>₂</small> remained at 89.6%. The kinetics simulation indicates that the adsorption behaviour of CGsZ<em>x</em> for CO<small>₂</small> was physical adsorption.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 2","pages":" 205-213"},"PeriodicalIF":3.6,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138518455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"3D interconnected N-doped graphene architecture encapsulated with oxygen-deficient TiO2 nanotube array: synergism of oxygen vacancy and carbon materials on enhanced sulfur conversion and catalytic activity of TiO2 nanotube array in Li–S batteries†","authors":"Shaymaa Jabbar Abdulrazzaq","doi":"10.1039/D3ME00163F","DOIUrl":"10.1039/D3ME00163F","url":null,"abstract":"<p >The main challenges to Li–S battery use include poor conductivity, the shuttling effect, and slow LiPS transition. In this work, a 3D framework of N-doped graphene interconnected with defect-rich TiO<small>₂</small> nanotubes acts as a sulfur host. A narrow TiO<small>₂</small> nanotube reduces lithium-ion diffusion length and facilitates fast charge transport. The unique 3D porous nanostructure holds a wide range of sulfur species and provides optimal pathways for electrolyte penetration. It also counters volume expansion during cycling and serves as a platform for the successful absorption of LiPSs. The TiO<small>₂</small> nanowire with oxygen vacancy/N-doped graphene aerogel/sulfur (S-OVTNW/NGA) electrode has a small aspect ratio and is attached to graphene layers, which anchors LiPSs through a strong chemical interaction. Oxygen deficiency boosts electrical conductivity, reduces LiPS flow into the electrolyte, improves catalytic performance, and speeds up LiPS transformation. This design provides excellent electrochemical performance. The cathode has a notable primary specific capacity of 1370.2 mAh g<small>⁻¹</small> at <em>J</em> = 0.2 C, with a sulfur ratio of 80%. Following 100 cycles, the observed capacity of the specimen remains at 879.2 mAh g<small>⁻¹</small>, signifying a retention rate of 66.5%. Its capacity of 635.5 mAh g<small>⁻¹</small> under 4 C shows its excellent rate performance. The findings may accelerate the development of electrode materials for lithium–sulfur (Li–S) batteries that are more efficient and cost-effective.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 2","pages":" 158-170"},"PeriodicalIF":3.6,"publicationDate":"2023-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138518427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Host–guest cooperative bridged bicyclopolyynic (BBP) open-molecular cages with optical-switching properties†","authors":"Akanksha Ashok Sangolkar, Rama Krishna Kadiyam and Ravinder Pawar","doi":"10.1039/D3ME00141E","DOIUrl":"10.1039/D3ME00141E","url":null,"abstract":"<p >The <em>in situ</em> experimental characterization of highly reactive cyclo[18]carbon using STM-AFM at 5 K has opened a new avenue in the field of carbon chemistry. Owing to its instability, C<small>₁₈</small> is recognized as a precursor for the synthesis of novel carbon-based structures. Inspired by the polyynic structure of C<small>₁₈</small>, herein, bridged bicyclic molecular cages are rationally designed. Based on state-of-the-art electronic structure methods, the structure, stability, and electronic and photophysical properties of the cages are predicted. The results reveal that the polyynic cages are stable structures that enable host–guest interactions. Further, the open-caged architecture is flexible enough to facilitate reversible switching between endohedral and exohedral configurations. These systems can be regarded as optical switches for promising applications in next-generation functional optical devices that can be operated in the visible range. The report elucidates that the sizeable cage acts as a scavenger and shows a propensity to encapsulate Li and Na with an exclusive endohedral stability. The report reveals that the complexes of the cage with alkali metal atoms exist as charge-separated states (CSSs) in their low-lying energy states. Moreover, the work sheds light on the lower electronic energy levels of alkali metal complexes in a CSS compared with non-CSS based on the contribution of interaction energy components. It is worth mentioning that the properties of complexes can be remarkably modulated by varying the nature and size of the guest/cage, thus opening the opportunity for further modification. It is certain that the work will lay a theoretical foundation and receive widespread attention in both theoretical as well as experimental research.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 2","pages":" 188-204"},"PeriodicalIF":3.6,"publicationDate":"2023-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138518454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning the photophysical and photo acidic properties of N-methyl-6-oxyquinolonium-based ionic liquid dyes: the role of solvent and substitution effects investigated by a TD-D3-DFT approach†","authors":"Somayeh Hosseini and Hossein Roohi","doi":"10.1039/D3ME00136A","DOIUrl":"10.1039/D3ME00136A","url":null,"abstract":"<p > <em>N</em>-Methyl-6-hydroxyquinolinium-based IL dyes are a promising class of dyes with a wide range of potential applications. In this work, the photophysical and photo acidic properties of <em>N</em>-methyl-6-oxyquinolonium-based ionic liquid dyes <strong>[6MQc][Y1–6]</strong> (Y1–6 = CH<small>₃</small>CO<small>₂</small><small>⁻</small>, CF<small>₃</small>CO<small>₂</small><small>⁻</small>, NTf<small>₂</small><small>⁻</small>, CF<small>₃</small>SO<small>₃</small><small>⁻</small>, BF<small>₄</small><small>⁻</small>, and PF<small>₆</small><small>⁻</small>) were investigated in three solvent media at the TD-PBE0-D3/6-311++G(d,p) level of theory. The impact of solvent and anion on the absorption and emission spectra and the excited-state properties of these dyes were explored. The optimized structures revealed an increase in the O–H⋯X (X = O or F) and a decrease in the C–H⋯X hydrogen bond distances formed between the <strong>[6MQc]</strong><small>^{<strong>+</strong>}</small> cation and anions due to S<small>₀</small> to S<small>₁</small> photoexcitation. The pairing of the <strong>[6MQc]</strong><small>^{<strong>+</strong>}</small> cation with [CH<small>₃</small>COO]<small>⁻</small> and [CF<small>₃</small>COO]<small>⁻</small> anions leads to the formation of strong Brønsted acids, which exhibit the largest absorption wavelength and Stokes shift in the fluorescence emission (116–145 nm and 168–204 nm) and solvatochromic effect. The studied IL dyes have fluorescence emissions in the range of 430 to 565 nm. Our study contributes to the understanding of the unique properties of IL dyes and provides insights into the design and optimization of <em>N</em>-methyl-6-hydroxyquinolinium-based ionic liquid dyes for a range of applications.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 2","pages":" 171-187"},"PeriodicalIF":3.6,"publicationDate":"2023-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135660687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a light-responsive fluorinated poly(arylene ether) copolymer containing azobenzene groups in the main polymer chain†","authors":"Ihor M. Tkachenko, Yuriy I. Kurioz, Ruslan M. Kravchuk, Alexander L. Tolstov, Anatoliy V. Glushchenko, Vassili G. Nazarenko and Valery V. Shevchenko","doi":"10.1039/D3ME00150D","DOIUrl":"10.1039/D3ME00150D","url":null,"abstract":"<p >A novel light-responsive poly(arylene ether) copolymer with both azobenzene and perfluorinated biphenylene units as well as <em>meta</em>-linked fragments in the main polymer chain is synthesized. The copolymer is synthesized using aromatic nucleophilic substitution reaction from decafluorobiphenyl and two dihydroxyl-substituted monomers, fluorinated bis-azobenzene-based phenol derivative, and resorcinol. The chemical structure of the copolymer is characterized using <small>¹</small>H, <small>¹⁹</small>F NMR, FTIR, Raman and UV/vis spectroscopy techniques. The polymer shows remarkable solubility in organic solvents resulting in the formation of robust, self-supporting films. It displays impressive mechanical characteristics as well as remarkable resistance to thermo-oxidative degradation. Under UV light irradiation, photoisomerization occurs both in solution and in the solid copolymer film. The solid polymer films exhibit intense and stable birefringence changes upon the irradiation, enabling the fabrication of diffraction gratings. The study indicates that this synthetic approach is a simple and effective method for designing light-responsive materials.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 2","pages":" 149-157"},"PeriodicalIF":3.6,"publicationDate":"2023-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135504576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cation/anion-exchange mode switching chromatography utilizing pH-responsive mixed charge polymer-modified silica beads†","authors":"Taisei Kaku, Koichi Deura, Tomoka Yoshii, Daniel Citterio and Yuki Hiruta","doi":"10.1039/D3ME00100H","DOIUrl":"10.1039/D3ME00100H","url":null,"abstract":"<p >The separation capacity of a column typically remains constant. By applying stimuli-responsive materials to the stationary phase, the separation capacity in a single column can be tuned; however, the separation mode is not completely switched. In this study, we aimed to develop a cation/anion-exchange mode switching chromatography approach, in which the monomer ratio is adjusted, enabling the surface charge to become either negative or positive in response to mobile phase pH. Three types of beads were prepared, each modified with a pH-responsive mixed-charge polymer combining a cationic monomer, a pH-responsive carboxylic acid monomer, a neutral monomer, and a cross-linking monomer. The composition ratio of the cationic monomer to the pH-responsive carboxylic acid monomer was set at 1 : 2 so that the cation-exchange mode occurs at a pH above the p<em>K</em><small>_a</small> and the anion-exchange mode occurs below the p<em>K</em><small>_a</small>. At a pH below the p<em>K</em><small>_a</small>, the retention factor of the negatively charged compound increased. In contrast, at a pH above the p<em>K</em><small>_a</small>, the retention factor of the positively charged compound increased, confirming the charge switching on the bead surface. Switching to the cation- and anion-exchange mode enabled the separation of five basic antidepressants and acidic non-steroidal anti-inflammatory drugs, respectively. Utilizing a pH-responsive mixed-charge polymer, we attributed a cation/anion-exchange mode to a single column.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 1","pages":" 56-62"},"PeriodicalIF":3.6,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/me/d3me00100h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135446903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Designing polyurethane-based microcapsules with tailored swelling behaviours for enhanced oil recovery†","authors":"Tongyi Wang, Yongsheng Liu, Jiawei Li, Jun Zhang, Jian Hou, Youguo Yan and Xiao Wang","doi":"10.1039/D3ME00137G","DOIUrl":"10.1039/D3ME00137G","url":null,"abstract":"<p >Polyurethane (PU) materials have been widely used for developing microcapsules due to their excellent polymerization, encapsulation, and controlled release properties. These unique properties endow PU-based microcapsules with desired functions for enhanced oil recovery (EOR). However, there are some special requirements for PU-based microcapsules in their application of the EOR process, such as they are expected to exhibit good stability at room temperature but thermo-responsive swelling-release properties in the oil reservoir. To enhance the functionality of PU-based microcapsules for EOR, after validating the swelling-release behaviors of PU-based microcapsules, we employed all-atom molecular dynamics (MD) simulations to study the effects of molecular structure of PU-based polymers on thermo-responsivity of microcapsules. The simulation results demonstrate that the diisocyanate segments have significant influence on swelling behaviors of PUs. The different diisocyanate segments, including isophorone diisocyanate (IPDI), toluene diisocyanate (TDI), 4,4′-diphenylmethane diisocyanate (MDI), and hexamethylene diisocyanate (HDI), have different impacts on the flexibility of the polymer, which further influence the network structure of the polymer matrix. The different swelling behaviors of PU-based polymers were further analyzed from energetic and kinetic perspectives, and it is demonstrated that TDI–PU can combine stability and thermo-responsivity together. In addition, the introduction of anionic functional groups can further facilitate the swelling process. The findings in this study serve as a foundation for future studies toward the development of polymer flooding technology and provide valuable molecular insights into the swelling mechanism of PU-based polymers.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 1","pages":" 46-55"},"PeriodicalIF":3.6,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134888591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Self-assembled monolayers as hole-transporting materials for inverted perovskite solar cells","authors":"Zhong-Rui Lan, Jiang-Yang Shao and Yu-Wu Zhong","doi":"10.1039/D3ME00144J","DOIUrl":"10.1039/D3ME00144J","url":null,"abstract":"<p >The emerging perovskite solar cells (PSCs) have been explored as the most promising photovoltaic technology in the past decade, with the sharp increase of the power conversion efficiency (PCE) from 3.8% to certified 26.1%, comparable to that of crystalline silicon solar cells. Compared to conventional PSCs, inverted PSCs show attractive advantages, such as high device stability, negligible hysteresis and excellent compatibility with flexible and tandem devices. Self-assembled monolayers (SAMs) have been considered as one of the most promising hole-transporting materials (HTMs) for inverted PSCs owing to their low costs and material consumption and simple device fabrication with high PCEs. This review summarizes the recent developments in highly efficient SAMs as HTMs for inverted PSCs. On the basis of the anchoring group, three categories of SAMs are identified and discussed: SAMs with phosphonic acid, SAMs with carboxylic acid, and SAMs based on other anchoring groups. Finally, a future outlook of SAMs for high-performance inverted PSCs is provided. We hope that this review will be useful for the further design of SAMs toward the eventual commercialization of PSCs.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 12","pages":" 1440-1455"},"PeriodicalIF":3.6,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2023/me/d3me00144j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135319612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel†","authors":"Qiushi Deng, José María Castillo-Robles, Ernane de Freitas Martins, Pablo Ordejón, Jan-Niclas Gorges, Philipp Eiden, Xiao-Bo Chen, Patrick Keil and Ivan Cole","doi":"10.1039/D3ME00153A","DOIUrl":"10.1039/D3ME00153A","url":null,"abstract":"<p >An in-depth understanding of corrosion inhibitor behaviour(s) at the metal–solution interface governed by unique molecular features is the key premise to realising molecular tailoring for pronounced metal protection. This study investigated the distinct adsorption behaviours induced by merely replacing the chemical functionality upon benzothiazole, <em>i.e.</em>, 2-mercaptobenzothiazole (2-MBT) and 2-aminobenzothiazole (2-ABT), towards electro-galvanised steel (ZE) corrosion using both experimental and theoretical approaches. Electrochemical results confirm that both inhibitor candidates act as corrosion inhibitors for ZE in NaCl solution. The underlying interactions of the inhibitor molecule with the targeting metal, dissolved metal ions and corrosion products were explored by means of X-ray photoelectron spectroscopy, focused ion beam scanning electron microscopy and Raman spectroscopy. It is suggested that 2-MBT facilitates the precipitation upon the ZE by complexing with the released Zn<small>²⁺</small> in solution, while 2-ABT promotes preferentially thin inhibitor film formation initiated by chemisorption. Density functional theory (DFT) reveals that at high concentrations the molecules tend to adsorb vertically (slightly tilted) at the surface, where the presented heteroatoms enhance surface–molecule interaction. In addition, DFT suggests that the strong binding strength of 2-MBT could facilitate the formation of complexes with displaced Zn. Based on the proposed mechanisms, the adsorption stability upon polarised ZE surfaces was determined, which reveals that 2-MBT forms a thick inhibitor layer at a relatively high polarisation state, whereas 2-ABT dissociates from the surface with the increasing value of surface overpotential. The findings of this study provide structural understanding that underpins inhibitor tailoring and molecular design to achieve the desired inhibition properties.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 1","pages":" 29-45"},"PeriodicalIF":3.6,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135261206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bis-ferrocenyl-hydrazide metal complexes: studying electronic functional groups as newly potent homogeneous photocatalysts for C(sp3)–H and C(sp2)–H bond oxidation utilizing visible light condition†","authors":"Mohammad Bashiri, Mona Hosseini-Sarvari and Sara Fakhraee","doi":"10.1039/D3ME00133D","DOIUrl":"10.1039/D3ME00133D","url":null,"abstract":"<p >A crucial challenge in using organo-metal complexes for photocatalytic organic reactions is the need to develop applications of homogeneous photocatalysts that can effectively function under visible light conditions. For the first time, the use of binuclear complexes containing ferrocenyl-hydrazides as a ligand and nickel or copper as central metals as homogeneous photocatalysts in the oxidation of organic compounds is presented. The new organometal photocatalysts were prepared and identified using techniques, such as FT-IR spectroscopy, NMR spectroscopy, XRD, XRF, XPS, SEM, TGA, EDX, UV-visible, and photocurrent measurements. The oxidation of benzylic C(sp<small>³</small>)–H bonds to produce oxygenated molecules and the selective conversion of C–C double bonds to benzaldehyde can be achieved using bis-ferrocenyl hydrazide complexes with electron-withdrawing or electron-donating groups on the hydrazide moiety under visible-light irradiation in an air atmosphere, at ambient temperature and without the need for external oxidants. The synthesized complexes also can be used to oxygenate 1<em>H</em>-indole to 1<em>H</em>-indole-2,3-dione. The investigation of the role of donating and withdrawing functional groups in the synthesized complexes for selected oxidation reactions is a significant benefit of this report. It was found that only the [(FcHz)<small>₂</small>Ni] and [(FcHz)<small>₂</small>Cu] complexes without functional groups were able to provide a suitable response in the oxidation of the compounds. Additionally, the theoretical DFT and TD-DFT methodologies enabled us to describe the photocatalytic oxidation behavior of these metal complexes. The calculations showed conformational changes in the structure of metal complexes after oxidation. The molecular orbital and natural transition orbital analyses revealed the nature of electronic transitions in the UV-visible absorption bands.</p>","PeriodicalId":91,"journal":{"name":"Molecular Systems Design & Engineering","volume":" 1","pages":" 112-139"},"PeriodicalIF":3.6,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135261209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}