JOURNAL OF PHYSICAL ORGANIC CHEMISTRY物理有机化学杂志
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY(英文缩写 J PHYS ORG CHEM),ISSN 0894-3230,eISSN 1099-1395,中文译名:物理有机化学杂志 是一本学术期刊。本页汇总该期刊的最新影响因子、分区信息以及最新收录于 PubMed 的文献,帮助您快速了解期刊全貌。
发文量统计区间：2025-10-01 至 2026-09-30，按本站收录文献的发表日期统计。
期刊介绍
历年影响因子趋势
| JCR 数据年份 | 影响因子 | JCR 分区 |
|---|---|---|
| 2021 | 2.155 | Q3 |
| 2022 | 1.800 | Q3 |
| 2023 | 1.900 | Q2 |
| 2024 | 1.800 | Q3 |
| 2025 | 1.900 | Q3 |
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 最新收录文献
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1. Mechanistic Studies on DNA Damage via Independent Generation of Purine Reactive Intermediates.
PMID:日期:2026-03-12DNA oxidation is a collection of complex processes resulting from myriad reactive intermediates. That DNA is a heterogeneous polymer and is noncovalently bound to octameric protein complexes in the nuclei of mammalian cells, presents additional challenges when carrying out mechanistic studies. Experiments on nucleosides and oligonucleotides that employ photochemical precursors to reactive intermediates have provided valuable mechanistic insight into these biologically important chemical reactions. Experiments with these molecules have facilitated resolving mechanistic questions and uncovered new chemical pathways. In this review, studies in which independently generated purine nucleobase radicals are employed are summarized.
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2. Rigidity Analysis of Hydride Tunneling Ready States from Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects.
PMID:日期:2025-01-28Recent study on the effects of enzyme mutations on the primary kinetic isotope effects (1° KIEs) of H-tunneling reactions revealed that a more rigid system results in a weaker temperature dependence of KIEs, indicated by a smaller isotopic activation energy difference ( ). In literature, a more rigid system has been defined by the presence of shorter, more densely populated hydrogen donor-acceptor distances (DADs) in both the productive reactant complexes (PRCs) and the tunneling-ready states (TRSs). Studying the relationship between DAD/DAD and can help validate existing H-tunneling models or guide the development of new theories. In a previous publication, we employed Hammett correlations on hydride acceptors (NAD analogues) to propose TRS electronic structures for qualitative analysis of DAD order. In this paper, we selected a pair of such systems and used secondary (2°) KIEs on the hydride donor (NADH analogue) to obtain quantitative DAD information at the molecular level. TRS structures were computed, and the corresponding 2° KIEs were calculated and fitted to the observed values to extract DAD data. PRC structures were also computed. The DAD/DAD information aligns with the rigidity order derived from Hammett correlation analysis, and the correlation between DAD/DAD and is consistent with observations in enzyme systems.
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3. {"_":"Taming the 1,5-sigmatropic shift across protonated spirocyclic 4-pyrazoles.","i":["H"]}
PMID:DOI:日期:2024-06-07The condensation of 1,3-diketones with hydrazine to access 4-pyrazoles is a well-established synthetic route that travels through a 4-pyrazol-1-ium intermediate. In the route to a 3,5-diphenyl-4-pyrazole containing a cyclobutane spirocycle, density functional theory calculations predict and experiments show that the protonated intermediate undergoes a rapid 1,5-sigmatropic shift to form a tetrahydrocyclopenta[]pyrazole. Replacing the 3,5-diphenyl groups with 2-furanyl groups decreases the calculated rate of the 1,5-sigmatropic shift by 6.2 × 10-fold and enables the isolation of new spirocyclic 4-pyrazoles for click chemistry.
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4. Changes in Mechanism and Transition State Structure for Solvolysis Reactions of Ring Substituted Benzyl Chlorides in Aqueous Solution.
PMID:DOI:日期:2024-02-20Rate and product data are reported for the solvolysis reactions of twenty-seven mono, di (3,4) and tri (3,4,5) ring-substituted benzyl chlorides. The first order rate constant for solvolysis in 20% acetonitrile in water decrease from = 2.2 s for 4-methoxybenzyl chloride to 1.1 x 10 s for 3,4-dinitrobenzyl chloride. The product rate constant ratios / for solvolysis in 70/27/3 (v/v/v) HOH/TFE/MeOH range from a minimum of / = 8 to a maximum of 110. The rate data were fit to a four-parameter Hammett equation that separates the resonance and polar effects of the aromatic ring substituents on the reaction rate. Increases in the values of the Hammett reaction constants and are observed as the substituent constants or are increased. A sharp decrease in the product selectivity / = 26 for stepwise solvolysis of 4-methoxybenzyl chloride is observed as electron-withdrawing substituents are added to 4-methoxybenzyl ring due to a Hammond-effect on the position of the transition state for solvent addition to the substituted 4-methoxybenzyl carbocation reaction intermediates. Sharp increases in the selectivity / are observed with decreasing reactivity of other 3,4,5-subsituted benzyl chlorides due to anti-Hammond shifts on a two-dimensional More-O'Ferrall reaction coordinate diagram in the position of the transition state for a concerted solvolysis reaction.
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5. {"_":"Spirocyclization enhances the Diels-Alder reactivities of geminally substituted cyclopentadienes and 4-pyrazoles.","i":["H"]}
PMID:DOI:日期:2022-12-13The Diels-Alder reactivity of 5-membered dienes is tunable through spirocyclization at the saturated center. As the size of the spirocycle decreases, the Diels-Alder reactivity increases with the cyclobutane spirocycle, spiro[3.4]octa-5,7-diene, being the most reactive. Density functional theory calculations suggest that spiro[3.4]octa-5,7-diene dimerizes 220,000-fold faster than 5,5-dimethylcyclopentadiene and undergoes a Diels-Alder reaction with ethylene 1,200-fold faster than 5,5-dimethylcyclopentadiene. These findings show that spirocyclization is an effective way to enhance the Diels-Alder reactivity of geminally substituted 5-membered dienes.
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6. Leveraging Baird aromaticity for advancement of bioimaging applications.
PMID:DOI:日期:2022-10-06该文献暂无摘要。
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7. The optical spectra of DMAC-based molecules for organic light-emitting diodes: Hybrid-exchange density functional theory study.
PMID:DOI:日期:2022-05-29Organic light-emitting diodes (OLED) have considerable advantages over the conventional counterpart. Molecular design by simulations is important for the discovery of new material candidate to improve the performance of OLED. Recently, thermally assisted delayed fluorescence OLED based on DMAC (9,9-dimethyl-9,10-dihydroacridine)-related molecules have been found to have superior performance. In this work, a series of first-principles calculations are performed on DMAC-DPS (diphenylsulfone, emission of blue-color light), DMAC-BP (benzophenone, green), DMAC-DCPP (dicyclohexylphosphonium, red), and the newly designed DMAC-BF (enaminone difluoroboron complexes, red) molecules, based on time-dependent density-functional theory, the hybrid-exchange density functional, and the long-range corrected hybrid-exchange density functional. By varying the percentage of Hartree-Fock (HF) exchange in the hybrid-exchange functional, the emission spectra can be over 97% fitted to the experimental results. We found that the fitted proportion of HF will increase as the wavelengths of the molecules decrease (30% for DPS, 20% for BP, and 10% for DCPP). By contrast, the long-range corrected hybrid-exchange density functional can lead to a good estimate on the absorption spectra. In addition, we have also applied our fitting computational procedure to the newly designed molecule. The molecular orbitals involved in the related excited states have also been investigated for these molecules, which show a common charge-transfer characteristic between the acceptor part (DPS/BP/DCPP/BF) and the donor (DMAC).
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8. Alanine serine cysteine transporter (ASCT) substrate binding site properties probed with hydroxyhomoserine esters.
PMID:DOI:日期:2022-03-21The glutamine transporter ASCT2 is highly overexpressed in cancer cells. Block of glutamine uptake by ASCT2 is a potential strategy to inhibit growth of cancer cells. However, pharmacology of the ASCT2 binding site is not well established. In this work, we report the computational docking to the binding site, and the synthesis of a new class of ASCT2 inhibitors based on the novel L-hydroxyhomoserine scaffold. While these compounds inhibit the ASCT2 leak anion conductance, as expected for competitive inhibitors, they did not block leak conductance in glutamate transporters (EAAT1-3 and EAAT5). They were also ineffective with respect to subtype ASCT1, which has >57% amino acid sequence similarity to ASCT2. Molecular docking studies agree very well with the experimental results and suggest specific polar interactions in the ASCT2 binding site. Our findings add to the repertoire of ASCT2 inhibitors and will aid in further studies of ASCT2 pharmacology.
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9. Fluorophore-mediated Photooxidation of the Guanine Heterocycle.
PMID:DOI:日期:2022-02-02Fluorescent dyes are routinely used to visualize DNA or RNA in various experiments, and some dyes also act as photosensitizers capable of catalyzing oxidation reactions. The present studies explored whether the common labeling dyes fluorescein, rhodamine, BODIPY, or cyanine3 (Cy3) can function as photosensitizers to oxidize nucleic acid polymers. Photoirradiation of each dye in the presence of the guanine (G) heterocycle, which is the most sensitive toward oxidation, identified slow rates of nucleobase oxidation in the nucleoside and DNA contexts. For all four fluorophores studied, the only product detected was spiroiminodihydantoin (Sp) suggesting the dyes functioned as Type II photosensitizers and generate singlet oxygen (O). The nucleoside reactions were then conducted in DO solutions, known to increase the lifetime of O which resulted in a ~6-fold increase in the Sp yield, further supporting the classification of these dyes as Type II photosensitizers. Lastly, we inspected the pattern of G reactivity with the dyes upon photoirradiation in the context of a parallel-stranded G-quadruplex. The G nucleotides in the two exterior G-tetrads were found to be oxidation prone, providing the third line of evidence that the dyes are Type II photooxidants. The present work found that the common dyes fluorescein, rhodamine, BODIPY, or Cy3 can drive G oxidation but with a slow rate and low overall yield. This will likely not impact many experiments using dyes to study nucleic acids except for those that have long exposures with high-intensity lights, such as sequencing-by-synthesis experiments using fluorescence as the readout.
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10. Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID-19: Density functional theory calculations and molecular docking approach.
PMID:DOI:日期:2021-08-18Hormones like testosterone and progesterone in the humans play significant role in the regulation of various biological processes like the body growth, reproduction, and others. In last two decades, researchers are using ionic liquids (ILs) extensively in different areas of sciences, and they are a novel class of compounds as well as their polarity can be tuned. ILs are multidisciplinary in nature and can be used in chemistry, materials science, chemical engineering, and environmental science. Further, ILs are being explored to increase the solubility of drugs or biological potential molecules. Testosterone and progesterone are found to be not very polar in nature; therefore, the authors attempt to increase the solubility of testosterone and progesterone via interaction with ILs. It was studied with density functional theory calculations using Gaussian, and an increase in the value of dipole moment is observed for the complex of testosterone/progesterone with the ILs in comparison of individual one. The optimization energy and other thermodynamic energies of the ILs (IL1-IL3), testosterone (T), testosterone-IL (T-IL1 to T-IL3), progesterone (P), and progesterone-ILs (P-IL1 to P-IL3) are found to be negative. Further, the change in free energy for the formation of complexes at room temperature is calculated. Further, the authors have investigated the synergistic effect of testosterone and progesterone against the main protease of new coronavirus using molecular docking. It is observed that the testosterone- {IL1-3-(2-hydroxyethyl)-1-methyl-1H-imidazol-3-ium 2,4,6-trinitrophenolate} is found to be prominent against the main protease of SARS-CoV-2.