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Cover Image J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-04-13 Wendy A. Loughlin, Ian D. Jenkins, Peter C. Healy, N. David Karis, Gregory K. Pierens
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-04-13
No abstract is available for this article.
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A study of the global and local aromaticity of hetero[8]circulenes J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-04-12 Satewaerdi Helili, Ablikim Kerim
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The measurement of one‐electron redox potentials of free radicals J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-04-05 Igor V. Khudyakov
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Computational studies on exothermic carbon–carbon bond cleavages J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-03-26 Athanassios Nicolaides, Hideo Tomioka
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Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-03-14 Sonia Sadiq, Rasheed Ahmad Khera, Ahmed M. Tawfeek, Mahmoud A. A. Ibrahim, Faheem Abbas, Sajjad Ali, Ahmed Mahal, Duan Meitao, Muhammad Waqas
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-03-14
No abstract is available for this article.
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Cover Image J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-03-14 Md Sahanawaz, Manik Lal Maity, Krishna Gopal Goswami, Pintu Sar, Priyadarsi De, Subhajit Bandyopadhyay
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The curious case of the colored crystals of N-substituted 2-oxo-1,2-dihydropyridinyl-3-yl amines and amides: Self-association in the solid state J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-28 Wendy A. Loughlin, Ian D. Jenkins, Peter C. Healy, N. David Karis, Gregory K. Pierens
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Theoretical study on the kinetics and reaction mechanism involved in the reduction of quinone by 1-benzyl-1,4-dihydronicotinamide J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-22 Manuel E. Medina, Hugo A. Jiménez-Vazquez, Luis G. Zepeda-Vallejo, Ángel Trigos
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Cover Image J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-15 Gregory A. Bowers, Corey A. Baldasare, Paul G. Seybold
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Photooxidation of organic compounds by mesoporous silica functionalized with rose bengal J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-20 Catiunaiara R. Bittencourt, Julia C. Gomes, Heitor A. G. Bazani, Adriana P. Gerola
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Changes in mechanism and transition state structure for solvolysis reactions of ring substituted benzyl chlorides in aqueous solution J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-20 Paul E. Yeary, John P. Richard
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Innovative and sustainable synthesis and structure of novel N-substituted hexahydroacridine derivatives J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-14 Nangagoundan Vinoth, Chinnasamy Kalaiarasi, Appaswami Lalitha
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Quantum chemical explanation and APT atomic charge index of substituent orienting effect proposed by DFT calculation and MO Theory J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-02-14 Hongchang Shi
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Recognition of histidines with a synthetic zinc amino-oxochlorin regioisomer via synergetic coordination and hydrogen bonding J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-01-31 Mio Yuasa, Nobuyuki Hara, Hitoshi Tamiaki
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Cover Image J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-01-15 Masato Kondoh, Shunsuke Kuboki, Hidetaka Kume, Eriku Oda, Manabu Abe, Taka-aki Ishibashi
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-01-15
No abstract is available for this article.
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-01-11
No abstract is available for this article.
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Retraction: 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. (IF 1.8) Pub Date : 2024-01-11
Waqas Amber Gill1 | Muhammad Usman Khan2 | Zunaira Shafiq3 | Muhammad Ramzan Saeed Ashraf Janjua3
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Sequence effects on the thermal cis–trans isomerization of side-chain stearate-containing azobenzene polymers J. Phys. Org. Chem. (IF 1.8) Pub Date : 2024-01-09 Md Sahanawaz, Manik Lal Maity, Krishna Gopal Goswami, Pintu Sar, Priyadarsi De, Subhajit Bandyopadhyay
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Electronic structure of 1,3-diphenyl-2-azaallenyl radical cation J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-28 Daniel Yim, Young-Kwan Kim, Ji Hun Park, Hyungjun Kim
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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-27 Bin Chen, Da-Gang Zhou, Li-Jun Yang
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One-pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-23 Meihua Zhao, Jun Cao, Jun Chen, Jiani Xu, Tingting Xiao, Peng Ma, Congming Ma
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Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-20 Laura S. Duarte, Daniele C. Durigon, Antonio L. Braga, Rosely A. Peralta
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Looking inside: Analysis of keto-enol equilibrium using agent-based models J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-15 Gregory A. Bowers, Corey A. Baldasare, Paul G. Seybold
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Activation of dihydrogen by group-14 substituted germylenes J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-11 Somayeh Rahmati, Mojgan Ayoubi-Chianeh, Mohamad Z. Kassaee
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A DFT approach toward designing selenophene-based unfused small molecule acceptors by end-capped modification for improving the photovoltaic performance of organic solar cells J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-06 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
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Study on the synthesis mechanism of pyrazoles via [3+2] cycloaddition reaction of diazocarbonyl compounds with enones without leaving groups J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-12-04 Guipeng Feng, Jie Meng, Shaohong Xu, Chenqian Wang, Xubin Yao, Xinzi Nie
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A comparative study on the cucurbit[7]uril-based indicator displacement assay for methyl Viologen. A theoretical and experimental perspective J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-29 Paulina Pavez, Angélica Fierro, Mabel Rojas, Luis García-Rio, Luis Dinamarca-Villarroel, Denis Fuentealba, Kevin Droguett, José G. Santos, Margarita E. Aliaga
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-30
No abstract is available for this article.
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Density functional theory for exploration of chemical reactivity: Successes and limitations J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-28 Tanmoy Chakraborty, Pratim K. Chattaraj
Computational modeling of molecules and their reactions are now essential components of the scientific research in chemistry. Density functional theory (DFT) is among the most prominent and effective quantum mechanical theories of molecules and materials. Presently, it is commonly employed in calculations of band configuration of solids and binding energies of substances. It appears that these are
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Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-28 Renato P. Orenha, Salvador B. Ramos, Maria L. L. Natal, Márcio H. A. Gomes, Alvaro Muñoz-Castro, Letícia M. P. Madureira, Giovanni F. Caramori, Maurício J. Piotrowski, Renato L. T. Parreira
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Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-27 Swapan Sinha, Subhra Das, Santanab Giri
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Theoretical study on oxidation mechanism of fluorescent probe, coumarin-7-pinacolboronate by various reactive oxygen species J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-20 Yujie Guo, Yan Leng, Hongbo Liu, Chun-Gang Min, Ai-Min Ren, Qinhong Yin
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A new method for determining the intrinsic resistance energy of H-atom transfer reaction and structure–activity relationship of H-donating ability J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-20 Yan-Hua Fu, Fang Wang, Zhongyuan Zhou, Liguo Yang, Guang-Bin Shen, Xiao-Qing Zhu
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Electronegativity effect on the ESIPT process of 4′-N,N-dimethylamino-3-hydroxyflavone (DMA3HF) and its derivatives J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-16 Zhiqiang Liu, Ligang Han, Xiali Wang, Yi Wang, Yingmin Hou
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Effect of N, S atoms on the mechanisms of H-transfer for five-membered nitrogen-containing heterocycles J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-11-14 Yan-Hua Fu, Kai Wang, Liguo Yang, Guang-Bin Shen, Xiao-Qing Zhu
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Cooperativity and topological hydrogen bonding in aromatic diol complexes J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-27 Robert E. Rosenberg, John S. Lomas
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Peripheral structural modification for devising push–pull strategy into 1,3,5-triaryl-2-pyrazoline-based compounds for nonlinear optical insights via density functional theory approach J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-24 Muhammad Nadeem Arshad, Muhammad Khalid, Umme Hani, Abdullah M. Asiri
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Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-24 Hong-Yan Jiao, Chun-Xiang Li, Jun-Ru He, Jia-Li Peng, Pei-Ke Jia, Bin-Bin Xie, Cheng-Xing Cui
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Excited-state tautomerization of cytidine in water solution when exposed to UVC light J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-24 Tsvetina D. Cherneva, Mina M. Todorova, Rumyana I. Bakalska, Ivan G. Shterev, Ernst Horkel, Vassil B. Delchev
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Cover Image J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-20 Álvaro Moneo, M. Fernanda N. N. Carvalho, João P. Telo
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-20
No abstract is available for this article.
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Enhancement of metal-binding affinity for Cu+/Cu2+ complexes by hydrogen bond network J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-17 Ahmad Motahari, Alireza Fattahi
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Substituted effects on bonding characteristics of cyclopentane-1,3-diyl diradicals monitored by time-resolved infrared spectroscopy J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-11 Masato Kondoh, Shunsuke Kuboki, Hidetaka Kume, Eriku Oda, Manabu Abe, Taka-aki Ishibashi
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Metameric Brooker's versus Reichardt's zwitterions: Conformational metamorphosis on optoelectronic properties, using coupled-perturbed and finite field theories J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-06 Divya Pant, Sanyasi Sitha
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The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-29 Wagner Eduardo Richter
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Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated-oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-02 Joshua Atta-Kumi, George Baffour Pipim, Ernest Opoku
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Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-10-01 Asmita Mondal, Luis R. Domingo, Nivedita Acharjee
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Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-28 Kseniia Yutilova, Anastasiia Tkach, Vladislav Tarasenko, Elena Shved
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Light in SmI2-mediated chemistry: Synthetic applications and mechanistic studies J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-24 Subhasmita Patra, Sipramayee Satapathy, Aswini Rath, Akash Kumar Nayak, Sandeepan Maity
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Cyclization of 2,4-dinitronaphth-1-yl amino acids and their analogues to naphthimindazol-N-oxides: Kinetics and mechanism J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-19 Alaa Z. Omar, Sherine N. Khattab, Mahmoud F. Ibrahim, Samir K. El-Sadany, Ezzat A. Hamed
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Cover Image J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-17 Daniela Rodrigues Silva, Lucas A. Zeoly, Pascal Vermeeren, Rodrigo A. Cormanich, Trevor A. Hamlin, Célia Fonseca Guerra, Matheus P. Freitas
The cover image is based on the Research Article Solvent effects on the sodium borohydride reduction of 2-halocyclohexanones by Daniela Rodrigues Silva, Lucas A. Zeoly, Pascal Vermeeren, Rodrigo A. Cormanich, Trevor A. Hamlin, Célia Fonseca Guerra and Matheus P. Freitas, https://doi.org/10.1002/poc.4556.
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Issue Information J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-17
No abstract is available for this article.
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Theoretical insights into photo-induced behavior for 3-(1H-phenanthro[9,10-d]imidazol-2-yl)-9-phenyl-9H-carbazol-4-ol fluorophore: Solvation effects J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-16 Chang Liu, Han Chen, Lu Feng, Jinfeng Zhao, Liming Fan
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Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study J. Phys. Org. Chem. (IF 1.8) Pub Date : 2023-09-11 Zaki Safi, Nuha Wazzan