Journal of Physical Organic Chemistry最新文献_第6页

Better performances of benzene-based over thiophene-based aromatic anionic donors: Computational studies on metameric conformational selectivity and hyperpolarizability of organic inner salts 苯系芳香阴离子供体的性能优于噻吩系供体：对有机内盐的元构象选择性和超极化性的计算研究

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2024-01-18 DOI: 10.1002/poc.4598

Sanyasi Sitha

{"title":"Better performances of benzene-based over thiophene-based aromatic anionic donors: Computational studies on metameric conformational selectivity and hyperpolarizability of organic inner salts","authors":"Sanyasi Sitha","doi":"10.1002/poc.4598","DOIUrl":"10.1002/poc.4598","url":null,"abstract":"Earlier experimental works report the synthesis of zwitterions with anionic p-dicyanomethanide (coupled to benzene and thiophene) donors. In this report, four such zwitterions (two metameric pairs) are investigated using HF, B3LYP, CAM-B3LYP, HSE06, and ωB97xD methodologies. This work is focused on (1) metameric (Reichardt's and Brooker's) induced conformational selectivity (twisted vs. planar) and (2) efficiency assessments of benzene- versus thiophene-based anionic donors. These effects were found to have significant influences on many tensorial and nontensorial properties. For Reichardt's type, large twisting was observed for the benzene case and lower twisting for the thiophene case. Enhanced first hyperpolarizability were observed for Reichardt's type (257.2 × 10−30 esu) than Brooker's type (67.2 × 10−30 esu), thus indicating the former type to be more efficient (approximately fourfold enhancement) chromophore (approximately seven-time enhancement for thiophene-based systems). Similarly, between the benzene versus thiophene cases, enhanced hyperpolarizabilities were observed for the former (257.2 × 10−30 esu) than the latter type (112.0 × 10−30 esu), indicating the benzene type as more efficient (more than twofold enhancement) donor (approximately four-time enhancement for Brooker's types). The structure–property manipulations strategies investigated here can be used as valuable tools in the designing of efficient functional molecular materials for various fundamental applications.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/poc.4598","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139616457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Retraction: Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights 撤回：探索二硫化碳二聚体中的分子间相互作用：利用改进的伦纳德-琼斯势能面进行ab initio研究，以获得物理见解

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2024-01-11 DOI: 10.1002/poc.4597

{"title":"Retraction: Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights","authors":"","doi":"10.1002/poc.4597","DOIUrl":"https://doi.org/10.1002/poc.4597","url":null,"abstract":"Waqas Amber Gill1 | Muhammad Usman Khan2 | Zunaira Shafiq3 | Muhammad Ramzan Saeed Ashraf Janjua3Gill, W. A., Khan, M. U., Shafiq, Z., Janjua, M. R. S. A., “Exploring the Intermolecular Interactions in Carbon Disulfide Dimer: An Ab Initio Study Using an Improved Lennard-Jones Potential Energy Surface for Physical Insights,” J Phys Org Chem 2023, https://doi.org/10.1002/poc.4548. The above article, published online on 05 June 2023 on Wiley Online Library (wileyonlinelibrary.com), has been retracted by agreement between the journal's Editor in Chief, Professor Rik Tykwinski, and John Wiley and Sons LLC. The journal's Editor-in-Chief was contacted by a third party who raised concerns about the article. An independent scientific expert evaluated the article and confirmed that significant problems exist with the data and conclusions of the work, and that it contains inadequate and/or inaccurate citations. As a result, the editors consider the article's conclusions to be unreliable.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/poc.4597","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139419667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Sequence effects on the thermal cis–trans isomerization of side-chain stearate-containing azobenzene polymers 侧链硬脂酸偶氮苯聚合物热顺反异构化的序列效应

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2024-01-09 DOI: 10.1002/poc.4599

Md Sahanawaz, Manik Lal Maity, Krishna Gopal Goswami, Pintu Sar, Priyadarsi De, Subhajit Bandyopadhyay

{"title":"Sequence effects on the thermal cis–trans isomerization of side-chain stearate-containing azobenzene polymers","authors":"Md Sahanawaz, Manik Lal Maity, Krishna Gopal Goswami, Pintu Sar, Priyadarsi De, Subhajit Bandyopadhyay","doi":"10.1002/poc.4599","DOIUrl":"10.1002/poc.4599","url":null,"abstract":"Photochromic azobenzenes undergo light-mediated trans–cis isomerization. The cis isomer reverts to the trans isomer thermally. To investigate the effect of different monomer sequences on the thermal stability of cis-azobenzene, a series of copolymers, namely, block, and random structures containing stearic acid and azobenzene moieties as their side chains have been synthesized through reversible addition–fragmentation chain transfer (RAFT) polymerization. In this study, we investigate the photoisomerization of the trans and cis forms of the polymers and also the thermal reversal of the cis-azobenzene photochromic systems. The isomerization data revealed significant differences in the isomerization timescales between the polymers and the corresponding monomer. It was observed that the local polarity around the azobenzene units within a polymer was significantly influenced by the chain segment depending on whether it was in the vicinity of the hydrophobic alkyl chains or other azobenzene units. This local environment of the azobenzene units regulates the stabilization of the transition states during the cis–trans thermal isomerization, consequently affecting the half-life of the cis isomer.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139444106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Electronic structure of 1,3-diphenyl-2-azaallenyl radical cation 1,3-二苯基-2-氮杂烯基阳离子的电子结构

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-28 DOI: 10.1002/poc.4590

Daniel Yim, Young-Kwan Kim, Ji Hun Park, Hyungjun Kim

引用次数: 0

Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation Ag2CO3 催化乙腈、烯烃和胺的反应机理：DFT 研究

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-27 DOI: 10.1002/poc.4594

Bin Chen, Da-Gang Zhou, Li-Jun Yang

引用次数: 0

One-pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate 高氯酸甲基乌洛托品的单锅合成、热分析和密度泛函理论研究

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-23 DOI: 10.1002/poc.4595

Meihua Zhao, Jun Cao, Jun Chen, Jiani Xu, Tingting Xiao, Peng Ma, Congming Ma

{"title":"One-pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate","authors":"Meihua Zhao, Jun Cao, Jun Chen, Jiani Xu, Tingting Xiao, Peng Ma, Congming Ma","doi":"10.1002/poc.4595","DOIUrl":"10.1002/poc.4595","url":null,"abstract":"An energetic material methyl urotropine perchlorate (MUTP) was synthesized from urotropine, perchloric acid, and triethylenediamine. The single crystal structure of the energetic salt was characterized by X-ray single crystal diffractometer. The results show that the single crystal of MUTP is an orthogonal crystal system with Pnma space group. The thermal decomposition process of MUTP was studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) technology. There were two exothermic peaks in TGA and DSC test, and the peak temperatures (Tp) were 261.61°C and 366.75°C, respectively. The thermal stability of MUTP was up to 247.10°C. Geometric optimization, frontier molecular orbitals, electrostatic potential (ESP), and weak interaction were explored by density functional theory using Gaussian 16. It is found that MUTP has a large energy gap (5.94 eV), which is larger than that of HMX (5.84 eV). The results of reduced density gradient method show that there are dense hydrogen bond interactions in MUTP with high electron density and intensity. In addition, a strong spatial repulsion is formed at the center of the cage.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139036886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands 含硒配体的新型单核铜（II）络合物催化的磷酸二酯水解作用

IF 1.9 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-20 DOI: 10.1002/poc.4596

Laura S. Duarte, Daniele C. Durigon, Antonio L. Braga, Rosely A. Peralta

{"title":"Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands","authors":"Laura S. Duarte, Daniele C. Durigon, Antonio L. Braga, Rosely A. Peralta","doi":"10.1002/poc.4596","DOIUrl":"10.1002/poc.4596","url":null,"abstract":"Three new copper(II) mononuclear complexes containing different organoselenium groups (1–3) were synthesized and characterized by the following techniques: elemental analysis, IR and UV-Vis spectroscopies, electrochemical and conductimetric analysis, and mass spectrometry. Three new complexes, with substituents made in the para position of the aromatic portion of the N,N-bis(2-(phenylselanyl)ethyl)amine ligand: p-OCH3 (1), p-CH3 (2), and p-Cl (3), were synthetized to compare with the already published complex (4), with no substituents. The ligand coordinates to the copper(II) center in a tridentate way with Se, N, Se as donor atoms. The hydrolytic activity in phosphate diester cleavage of the complexes was investigated using 2,4-BDNPP as substrate. The modifications in the ligand are reflected in the difference between the catalytic and activation parameters, where the kcat values follow the order: 4 > 2 > 3 > 1.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 7","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138824298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Looking inside: Analysis of keto-enol equilibrium using agent-based models 观察内部：利用基于代理的模型分析酮烯醇平衡

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-15 DOI: 10.1002/poc.4592

Gregory A. Bowers, Corey A. Baldasare, Paul G. Seybold

引用次数: 0

Activation of dihydrogen by group-14 substituted germylenes 14 族取代的芽烯对二氢的活化作用

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-11 DOI: 10.1002/poc.4593

Somayeh Rahmati, Mojgan Ayoubi-Chianeh, Mohamad Z. Kassaee

{"title":"Activation of dihydrogen by group-14 substituted germylenes","authors":"Somayeh Rahmati, Mojgan Ayoubi-Chianeh, Mohamad Z. Kassaee","doi":"10.1002/poc.4593","DOIUrl":"10.1002/poc.4593","url":null,"abstract":"We have investigated the structural and thermodynamic parameters of group-14 substituted germylenes and their reactivity toward the H2 molecule using density functional theory (DFT). We conducted the detailed Kohn–Sham molecular orbital (KS-MO) analysis to quantify the effective factors behind the increased reactivity of germylenes in going from C to Sn as substituents. The quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI), and natural bond orbital (NBO) analyses revealed the nature of bonds and interactions and demonstrated the reactivity trend of germylenes in the presence of H2. The results showed that in going from C to Sn, the reactivity increased due to an improvement in \u0000<math>\u0000 <mi>σ</mi></math>-donation interaction between the filled lone-pair orbital of the germylene (LPGe) and the \u0000<math>\u0000 <mi>σ</mi></math>*-orbital of H2, which decreased the reaction barrier (\u0000<math>\u0000 <mo>∆</mo></math>E‡). As the germylene substitution was varied from C to Sn, a significant reactivity was observed for the germylene toward the H2. This observation was caused by a reduction in steric repulsion between the germylene and the H2 and less activation energy due to the higher \u0000<math>\u0000 <mi>σ</mi></math>-donation and lower back-donation. We have presented the reactivity of new and rationally designed germylenes toward H2 using various analyses that will serve as a guide for the activation of small molecules such as H2, which is employed in many subsequent reactions.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138574026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

A DFT approach toward designing selenophene-based unfused small molecule acceptors by end-capped modification for improving the photovoltaic performance of organic solar cells 通过端帽修饰设计硒吩基未融合小分子受体以提高有机太阳能电池光电性能的 DFT 方法

IF 1.8 4区化学

Journal of Physical Organic Chemistry Pub Date : 2023-12-06 DOI: 10.1002/poc.4587

Jaweria Rukhsar, Muhammad Waqas, Muhamed Salim Akhter, Mohamed Shaban, Sameerah I. Al-Saeedi, Muhammad Shabir Mahr, Tamer H. A. Hasanin, Mahmoud A. A. Ibrahim, Naifa S. Alatawi, Rasheed Ahmad Khera

{"title":"A DFT approach toward designing selenophene-based unfused small molecule acceptors by end-capped modification for improving the photovoltaic performance of organic solar cells","authors":"Jaweria Rukhsar, Muhammad Waqas, Muhamed Salim Akhter, Mohamed Shaban, Sameerah I. Al-Saeedi, Muhammad Shabir Mahr, Tamer H. A. Hasanin, Mahmoud A. A. Ibrahim, Naifa S. Alatawi, Rasheed Ahmad Khera","doi":"10.1002/poc.4587","DOIUrl":"10.1002/poc.4587","url":null,"abstract":"In this study, we have developed a series of eight non-fullerene acceptors, constituting A-D-A type small molecules named (SS1–SS8) to enlighten the open-circuit voltage (Voc) and the efficacy of pre-existed SR (reference) molecule. Density functional theory has been adopted to computationally assess the optoelectronic features of fabricated molecules with the B3LYP/6-31G (d, p) level of theory. Several factors like charge transfer, light absorption, binding energy, dipole moment, and reorganization energy are studied. The frontier orbitals analysis revealed that all the newly developed molecules have less bandgap (ranging from 1.97 to 2.22 eV) than SR (2.23 eV). Similarly, these newly engineered molecules also revealed better light absorption by screening remarkable redshift from 676.23 to 789.28 nm than SR (673.83 nm) in chloroform. These molecules have remarkably reduced excitation energy ranging from 1.71 to 1.83 eV than SR 1.84 eV. The exclusive CT analysis is carried out via J61:SS8 complex because of the higher Voc of SS8 (acceptor). Additionally, SS8 has shown the least energy loss, making it a strong contender to be used to develop improved OSCs. Because of the exceptionally improved characteristics, these newly engineered molecules (especially SS8) can be considered potential aspirants for fabricating proficient OSCs.","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":"37 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138547966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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