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On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study 硫酸盐复合物中汞的核磁共振化学位移的几何依赖性:相对论密度泛函理论研究。
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-05-22 DOI: 10.1002/mrc.5452
Haide Wu, Lars Hemmingsen, Stephan P. A. Sauer

Thiolate containing mercury(II) complexes of the general formula [Hg(SR)n]2n have been of great interest since the toxicity of mercury was recognized. 199Hg nuclear magnetic resonance spectroscopy (NMR) is a powerful tool for characterization of mercury complexes. In this work, the Hg shielding constants in a series of [Hg(SR)n]2n complexes are therefore investigated computationally with particular emphasis on their geometry dependence. Geometry optimizations and NMR chemical shift calculations are performed at the density functional theory (DFT) level with both the zeroth-order regular approximation (ZORA) and four-component relativistic methods. The four exchange-correlation (XC) functionals PBE0, PBE, B3LYP, and BLYP are used in combination with either Dyall's Gaussian-type (GTO) or Slater-type orbitals (STOs) basis sets. Comparing ZORA and four-component calculations, one observes that the calculated shielding constants for a given molecular geometry have a constant difference of 1070 ppm. This confirms that ZORA is an acceptable relativistic method to compute NMR chemical shifts. The combinations of four-component/PBE0/v3z and ZORA/PBE0/QZ4P are applied to explore the geometry dependence of the isotropic shielding. For a given coordination number, the distance between mercury and sulfur is the key factor affecting the shielding constant, while changes in bond and dihedral angles and even different side groups have relatively little impact.

自人们认识到汞的毒性以来,通式为 [Hg(SR) n $$ {}_n $$ ] 2 - n $$ {}^{2-n} $$ 的含硫酸盐的汞(II)络合物一直备受关注。199Hg 核磁共振波谱(NMR)是表征汞络合物的有力工具。因此,本研究通过计算研究了一系列[Hg(SR) n $$ {}_n $$ ] 2 - n $$ {}^{2-n} $$ 复合物中的汞屏蔽常数,并特别强调了它们的几何依赖性。几何优化和核磁共振化学位移计算是在密度泛函理论(DFT)水平上采用零阶正则近似(ZORA)和四分量相对论方法进行的。四种交换相关 (XC) 函数 PBE0、PBE、B3LYP 和 BLYP 与 Dyall 的高斯型 (GTO) 或 Slater 型轨道 (STOs) 基集结合使用。比较 ZORA 计算和四分量计算,我们可以发现,对于给定的分子几何形状,计算得出的屏蔽常数恒差为 ∼ $$ sim $ 1070 ppm。这证明 ZORA 是一种可接受的计算 NMR 化学位移的相对论方法。应用四配位/PBE0/v3z 和 ZORA/PBE0/QZ4P 组合来探索各向同性屏蔽的几何依赖性。对于给定的配位数,汞和硫之间的距离是影响屏蔽常数的关键因素,而键角和二面角的变化甚至不同侧基的变化影响相对较小。
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引用次数: 0
Stereochemical assignment of four monoterpene glucoside derivatives from Turpinia montana Kurz by NMR study combined with CD spectroscopy 通过核磁共振与 CD 光谱相结合研究四种来自 Turpinia montana Kurz 的单萜苷衍生物的立体化学分配
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-05-03 DOI: 10.1002/mrc.5451
Le Thanh Huong, Tran Tuan Anh, Nguyen Minh Hang, Vu Mai Thao, Nguyen Xuan Nhiem, Nguyen Hai Dang
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引用次数: 0
Compositional analysis of multilayered plastic constituents and constituent mixtures using benchtop 1H NMR spectroscopy 使用台式 1H NMR 光谱对多层塑料成分和成分混合物进行成分分析
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-05-01 DOI: 10.1002/mrc.5450
Harrish Kumar Senthil Kumar, Yoorae Noh, Adam L. Bachmann, Bryan S. Beckingham

Multilayered plastics are widely used in food packaging and other commercial applications due to their tailored functional properties. By layering different polymers, the multilayered composite material can have enhanced mechanical, thermal, and barrier properties compared to a single plastic. However, there is a significant need to recycle these multilayer plastics, but their complex structure offers significant challenges to their successful recycling. Ultimately, the use and recycling of these complex materials requires the ability to characterize the composition and purity as a means of quality control for both production and recycling processes. New advances and availability of low-field benchtop 1H NMR spectrometers have led to increasing interest in its use for characterization of multicomponent polymers and polymer mixtures. Here, we demonstrate the capability of low-field benchtop 1H NMR spectroscopy for characterization of three common polymers associated with multilayered packaging systems (low-density polyethylene [LDPE], ethylene vinyl alcohol [EVOH], and Nylon) as well as their blends. Calibration curves are obtained for determining the unknown composition of EVOH and Nylon in multilayered packaging plastics using both the EVOH hydroxyl peak area and an observed peak shift, both yielding results in good agreement with the prepared sample compositions. Additionally, comparison of results extracted for the same samples characterized by our benchtop spectrometer and a 500-MHz spectrometer found results to be consistent and within 2 wt% on average. Overall, low-field benchtop 1H NMR spectroscopy is a reliable and accessible tool for characterization of these polymer systems.

多层塑料因其量身定制的功能特性而被广泛应用于食品包装和其他商业应用领域。通过将不同的聚合物分层,多层复合材料的机械性能、热性能和阻隔性能都比单一塑料有所提高。然而,回收利用这些多层塑料的需求很大,但其复杂的结构给成功回收利用带来了巨大挑战。要使用和回收这些复杂的材料,最终需要对其成分和纯度进行表征,以此作为生产和回收过程的质量控制手段。低场台式 1H NMR 光谱仪的新进展和可用性使人们对其用于表征多组分聚合物和聚合物混合物的兴趣与日俱增。在此,我们展示了低场台式 1H NMR 光谱仪表征与多层包装系统相关的三种常见聚合物(低密度聚乙烯 [LDPE]、乙烯-乙烯醇 [EVOH] 和尼龙)及其混合物的能力。利用 EVOH 羟基峰面积和观察到的峰移,可获得校准曲线,用于确定多层包装塑料中 EVOH 和尼龙的未知成分,两者得出的结果与制备的样品成分十分吻合。此外,比较我们的台式光谱仪和 500-MHz 光谱仪对相同样品进行表征所提取的结果,发现结果是一致的,平均在 2 wt%以内。总之,低场台式 1H NMR 光谱仪是表征这些聚合物系统的一种可靠而方便的工具。
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引用次数: 0
Benchtop/cryofree NMR 台式/无晶体 NMR
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-04-29 DOI: 10.1002/mrc.5449
Boris Gouilleux, Maria Victoria Silva Elipe

Making NMR spectroscopy accessible to a broad scientific community is an ongoing and exciting challenge as this analytical tool plays a central role in many fields of (bio)chemistry. With this in mind, benchtop NMR has enjoyed great success over the last 10 years, whether in academic research, industry, or even educational activities, offering the possibility of using this powerful spectroscopy in situations where high-field NMR is not feasible for economic or practical reasons. Furthermore, the lack of cryogenic fluids in benchtop NMR systems is becoming increasingly important in the current context as the scarcity and unstable pricing of liquid helium are significant concerns for many NMR platforms. This further requires no cryogenic maintenance, skipping routine, and safety concerns when working with cryogenic liquids. It is worth mentioning that the concept of “cryogen-free NMR” is not today limited to low-field permanent magnets, since a new type of cryogen-free power-driven high-temperature-superconducting (HTS) magnet has been recently proposed, which can operate until 9.4 T.

Current permanent magnets deliver fields of 1–2 T (or even 2.4 T for the most recent systems). While such magnetic fields are reminiscent of the early days of NMR in the mid-20th century, their impressive homogeneity results in narrow line widths (less than 0.5 Hz at half-height), making it possible to go beyond the analysis of highly concentrated small molecules. Furthermore, benchtop NMR has benefited from the most recent methodological developments originally proposed for high-field spectrometers, whether in the design of pulse sequences, signal processing, or data analysis based on algorithms. In particular, the implementation of gradient coils in recent benchtop devices has enabled the use of modern NMR experiments that rely on spatial encoding and diffusion contrast, as well as the application of solvent suppression schemes that are effective on both stationary and flowing samples. These improvements have paved the way for various reaction monitoring on-the-fly in standard reactors or within flow-chemistry platforms, along with quality control applications in different fields. As a result, benchtop NMR is becoming a valuable complement to high-field NMR, especially in environments where the latter is not accessible.

This special issue, entitled “Benchtop/cryofree NMR,” includes 19 research articles, one educational paper, and, finally, a mini-review exploring the analytical performance of an HTS magnet operating at moderate fields (9.4 T). This issue focuses mainly on NMR spectroscopy (i.e., FT-NMR), with method developments for the analysis of complex mixtures, solvent suppression, and diffusion measurement, while instrumental considerations for sample temperature control are also presented and discussed. The herein articles also present a wide range of applications in reaction monitoring and quality control in different matrices (pharmaceutical,

由于 NMR 分析工具在(生物)化学的许多领域都发挥着核心作用,因此让广大科学界都能使用 NMR 光谱是一项持续且令人兴奋的挑战。有鉴于此,台式 NMR 在过去 10 年中取得了巨大成功,无论是在学术研究、工业领域,还是在教育活动中,都提供了在因经济或实际原因无法使用高场 NMR 的情况下使用这种强大光谱的可能性。此外,在当前情况下,台式 NMR 系统中缺少低温液体正变得越来越重要,因为液氦的稀缺性和不稳定的价格是许多 NMR 平台的重大问题。这进一步要求在使用低温液体时无需低温维护、跳过例行程序和安全问题。值得一提的是,"无低温 NMR "的概念如今并不局限于低磁场永磁体,因为最近有人提出了一种新型的无低温电力驱动高温超导(HTS)磁体,其磁场强度可达 9.4 T。虽然这种磁场让人想起 20 世纪中叶核磁共振的早期时代,但其令人印象深刻的均匀性导致了窄线宽(半高时小于 0.5 Hz),从而使分析高浓度小分子成为可能。此外,无论是在脉冲序列设计、信号处理还是基于算法的数据分析方面,台式 NMR 都得益于最初为高场光谱仪提出的最新方法发展。特别是在最近的台式设备中采用梯度线圈后,现代 NMR 实验得以使用,这些实验依赖于空间编码和扩散对比,以及对静止和流动样品均有效的溶剂抑制方案的应用。这些改进为在标准反应器或流动化学平台中实时监测各种反应,以及不同领域的质量控制应用铺平了道路。因此,台式 NMR 正成为高场 NMR 的重要补充,尤其是在无法使用高场 NMR 的环境中。本特刊题为 "台式/无加密 NMR",包括 19 篇研究文章、一篇教育论文,以及最后一篇探讨在中等场(9.4 T)下运行的 HTS 磁体的分析性能的小型综述。本期文章主要关注 NMR 光谱(即 FT-NMR),介绍了复杂混合物分析、溶剂抑制和扩散测量方法的发展,同时还介绍和讨论了样品温度控制的仪器注意事项。这些文章还介绍了不同基质(药品、食品、环境或生物样品)中反应监测和质量控制的广泛应用,突显了这一新兴分析工具的多功能性。我们感谢 Roberto R. Gil 博士和 Gary Martin 博士(MRC 联合主编)让我们有机会客座编辑本特刊。我们还要衷心感谢 David Rovnyak 的大力支持、合作和热情。最后,我们还要感谢所有欣然同意投稿的研究人员,因为没有他们,就不可能有这期特刊。最后,我们对低场核磁共振领域的杰出研究人员和贡献者 Michael Maiwald 表示哀悼,他在本特刊撰写期间不幸去世。
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引用次数: 0
Investigations on the defect structures for Mn2+ in CdSe nanocrystals and bulk materials and the criterion of occupation for Mn2+ in CdX (X = S, Se, Te) nanocrystals 对 CdSe 纳米晶体和块体材料中 Mn2+ 缺陷结构的研究以及 CdX(X = S、Se、Te)纳米晶体中 Mn2+ 的占据标准
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-04-26 DOI: 10.1002/mrc.5446
Guo-Liang Li, Shao-Yi Wu, Kai-Min Fan

The spin Hamiltonian parameters and defect structures are theoretically studied for the substitutional Mn2+ at the core of CdSe nanocrystals and in the bulk materials from the perturbation calculations of spin Hamiltonian parameters for trigonal tetrahedral 3d5 clusters. Both the crystal-field and charge transfer contributions are taken into account in the calculations from the cluster approach. The impurity-ligand bond angles are found to be about 1.84° larger and 0.10° smaller in the CdSe:Mn2+ nanocrystals and bulk materials, respectively, than those (≈109.37°) of the host Cd2+ sites. The quantitative criterion of occupation (at the core or surface) for Mn2+ in CdX (X = S, Se, Te) nanocrystals is presented for the first time based on the inequations of hyperfine structure constants (HSCs). This criterion is well supported by the experimental HSCs data of Mn2+ in CdX nanocrystals. The previous assignments of signals SI as Mn2+ at the core of CdS nanocrystals are renewed as Mn2+ at the surface based on the above criterion. The present studies would be helpful to achieve convenient determination of occupation for Mn2+ impurities in CdX semiconductor nanocrystals by means of spectral (e.g., HSCs) analysis.

通过对三棱四面体 3d5 团簇自旋哈密顿参数的扰动计算,从理论上研究了 CdSe 纳米晶体核心和块体材料中的置换 Mn2+ 的自旋哈密顿参数和缺陷结构。在簇方法的计算中,晶体场和电荷转移的贡献都被考虑在内。发现在 CdSe:Mn2+ 纳米晶体和块体材料中,杂质-配体键角分别比主 Cd2+ 位点的键角(≈109.37°)大约 1.84°和小约 0.10°。根据超正弦结构常数(HSCs)的不等式,首次提出了 CdX(X = S、Se、Te)纳米晶体中 Mn2+占据(核心或表面)的定量标准。CdX 纳米晶体中 Mn2+ 的超频结构常数实验数据充分证明了这一标准。根据上述标准,以前将 SI 信号指定为 CdS 纳米晶体核心的 Mn2+,现在则重新指定为表面的 Mn2+。本研究有助于通过光谱(如 HSCs)分析,方便地确定 CdX 半导体纳米晶体中 Mn2+ 杂质的占位。
{"title":"Investigations on the defect structures for Mn2+ in CdSe nanocrystals and bulk materials and the criterion of occupation for Mn2+ in CdX (X = S, Se, Te) nanocrystals","authors":"Guo-Liang Li,&nbsp;Shao-Yi Wu,&nbsp;Kai-Min Fan","doi":"10.1002/mrc.5446","DOIUrl":"10.1002/mrc.5446","url":null,"abstract":"<p>The spin Hamiltonian parameters and defect structures are theoretically studied for the substitutional Mn<sup>2+</sup> at the core of CdSe nanocrystals and in the bulk materials from the perturbation calculations of spin Hamiltonian parameters for trigonal tetrahedral 3d<sup>5</sup> clusters. Both the crystal-field and charge transfer contributions are taken into account in the calculations from the cluster approach. The impurity-ligand bond angles are found to be about 1.84° larger and 0.10° smaller in the CdSe:Mn<sup>2+</sup> nanocrystals and bulk materials, respectively, than those (≈109.37°) of the host Cd<sup>2+</sup> sites. The quantitative criterion of occupation (at the core or surface) for Mn<sup>2+</sup> in CdX (X = S, Se, Te) nanocrystals is presented for the first time based on the inequations of hyperfine structure constants (HSCs). This criterion is well supported by the experimental HSCs data of Mn<sup>2+</sup> in CdX nanocrystals. The previous assignments of signals SI as Mn<sup>2+</sup> at the core of CdS nanocrystals are renewed as Mn<sup>2+</sup> at the surface based on the above criterion. The present studies would be helpful to achieve convenient determination of occupation for Mn<sup>2+</sup> impurities in CdX semiconductor nanocrystals by means of spectral (e.g., HSCs) analysis.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140806113","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
Structural elucidation and complete NMR spectral assignments of Monascus monacolin analogues 莫纳卡林类似物的结构阐释和完整核磁共振光谱赋值
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-04-17 DOI: 10.1002/mrc.5447
Jiachen Liu, Qingjiang Xu, Xin Wang, Xiaoya Shang, Nan Wang

Three new monacolin analogues, 3,6-dihydroxy-monacolin P (1), 6-methoxy monacolin S (2), and 6-methoxy dehydromonacolin S (3), were isolated from a fraction that strongly inhibited 3-hydroxy-3-methylglutaryl-CoA reductase from the ethyl acetate portion of red yeast rice ethanol extract. Their structures were determined through a combination of 1D and 2D NMR experiments, mass spectrometry analysis, and known literature reports.

从红曲米乙醇提取物乙酸乙酯部分中强烈抑制 3-羟基-3-甲基戊二酰-CoA 还原酶的馏分中分离出了三种新的独活素类似物:3,6-二羟基独活素 P (1)、6-甲氧基独活素 S (2)和 6-甲氧基脱水独活素 S (3)。通过一维和二维核磁共振实验、质谱分析以及已知的文献报告,确定了它们的结构。
{"title":"Structural elucidation and complete NMR spectral assignments of Monascus monacolin analogues","authors":"Jiachen Liu,&nbsp;Qingjiang Xu,&nbsp;Xin Wang,&nbsp;Xiaoya Shang,&nbsp;Nan Wang","doi":"10.1002/mrc.5447","DOIUrl":"10.1002/mrc.5447","url":null,"abstract":"<p>Three new monacolin analogues, 3,6-dihydroxy-monacolin P (<b>1</b>), 6-methoxy monacolin S (<b>2</b>), and 6-methoxy dehydromonacolin S (<b>3</b>), were isolated from a fraction that strongly inhibited 3-hydroxy-3-methylglutaryl-CoA reductase from the ethyl acetate portion of red yeast rice ethanol extract. Their structures were determined through a combination of 1D and 2D NMR experiments, mass spectrometry analysis, and known literature reports.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140625001","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
Full configurational and conformational analysis of artemisinin by one-bond carbon–carbon residual dipolar couplings at natural abundance 通过自然丰度下的单键碳-碳残余偶极耦合对青蒿素进行全面构型和构象分析。
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-04-01 DOI: 10.1002/mrc.5443
Clemens Anklin, Roberto R. Gil

Configurational and conformational analysis of the biologically relevant natural product artemisinin was conducted using carbon–carbon residual dipolar couplings (1DCC RDCs) at natural abundance. These RDCs were measured through the 2D-INADEQUATE NMR experiment using a sample aligned in a compressed poly (methyl methacrylate) (PMMA) gel swollen in CDCl3. Singular value decomposition (SVD) fitting analysis of all carbon–carbon bonds, 1DCC RDCs, in relation to the full configuration/conformational space (32 diastereoisomers) of artemisinin, unambiguously identified the correct configuration of artemisinin.

利用天然丰度的碳-碳残余偶极耦合(1DCC RDCs)对生物相关天然产物青蒿素进行了构型和构象分析。这些 RDCs 是通过 2D-INADEQUATE NMR 实验使用在 CDCl3 中膨胀的压缩聚(甲基丙烯酸甲酯)(PMMA)凝胶中排列的样品测量的。根据青蒿素的完整构型/构象空间(32 种非对映异构体),对所有碳-碳键、1DCC RDC 进行奇异值分解(SVD)拟合分析,明确确定了青蒿素的正确构型。
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引用次数: 0
Deciphering molecular structures: NMR spectroscopy and quantum mechanical insights of halogenated 4H-Chromenediones 解密分子结构:卤代 4H-Chromenediones 的核磁共振光谱和量子力学研究。
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-31 DOI: 10.1002/mrc.5445
Lucas M. O. S. Martins, Francielly Thais Souto, Thomas R. Hoye, Elson S. Alvarenga

Sesquiterpene lactones (SL) represent a class of secondary metabolites found in the Asteraceae family, notable for their unique structures. The SL α-santonin (1) and its derivatives are worthy of mention due to their diverse biological properties. Additionally, 4H-chromenes and 4H-chromones are appealing frameworks holding the capability to be used as structural motifs for new drugs. Furthermore, unambiguous structural elucidation is crucial for developing novel compounds for diverse applications. In this context, it is common to find in the literature molecules erroneously assigned. Therefore, the use of quantum mechanical calculations to simulate NMR chemical shifts has emerged as a valuable strategy. In this work, we conceived the synthesis of two halogenated 4H-chromenediones derived from photosantonic acid (2), a photoproduct arising from irradiation of α-santonin (1) in the ultraviolet region. The structure of the chlorinated and brominated products was determined by NMR analysis, with the aid of quantum mechanical calculations at the B3LYP/6-311 + G(2d,p)//M062x/6-31 + G(d,p) level of theory. All analyses were in agreement and led to the assignment of the brominated 4H-chromene-2,7-dione as (3S,3aS,5aR,9bS)-5a-(2-bromopropan-2-yl)-3-methyl-3,3a,5,5a,8,9b-hexahydro-4H-furo[2,3-f]chromene-2,7-dione (11b) and of the chlorinated 4H-chromene-2,7-dione as (3S,3aS,5aR,9bS)-5a-(2-chloropropan-2-yl)-3-methyl-3,3a,5,5a,8,9b-hexahydro-4H-furo[2,3-f]chromene-2,7-dione (12b). The diastereoselectivities of the reactions were explained based on products and intermediates formation energy calculated using B3LYP/6-31 + G(d,p) as the level of theory. Structures 11b and 12b were identified as the thermodynamic and kinetic products of the reaction among all candidates. Consequently, the strategy utilized in this study is robust and successfully illustrates the use of quantum mechanical calculations in the structural elucidation of new compounds with potential applications as novel drugs or products.

倍半萜内酯(SL)是菊科植物中的一类次级代谢产物,因其独特的结构而备受关注。值得一提的是 SL α-山酮素(1)及其衍生物,因为它们具有多种生物特性。此外,4H-色烯和 4H-色酮是具有吸引力的框架,可用作新药的结构基团。此外,明确的结构阐释对于开发新型化合物的各种应用至关重要。在这种情况下,经常会在文献中发现分子的错误归属。因此,使用量子力学计算来模拟核磁共振化学位移已成为一种有价值的策略。在这项工作中,我们构思合成了两种卤代 4H -色烯二酮类化合物,它们来自于光烟酸 (2),光烟酸是在α-山酮素(1)在紫外区辐照下产生的一种光产物。氯化和溴化产物的结构是在 B3LYP/6-311 + G(2d,p)//M062x/6-31 + G(d,p) 理论量子力学计算的帮助下,通过核磁共振分析确定的。所有分析结果均一致,并将溴化 4H-色烯-2,7-二酮确定为 (3S,3aS,5aR,9bS)-5a-(2-溴丙-2-基)-3-甲基-3,3a,5,5a,8,9b-六氢-4H-呋喃并[2、铬烯-2,7-二酮的非对映选择性为 (3S,3aS,5aR,9bS)-5a-(2-氯丙烷-2-基)-3-甲基-3,3a,5,5a,8,9b-六氢-4H-呋喃并[2,3-f]铬烯-2,7-二酮 (12b)。根据以 B3LYP/6-31 + G(d,p) 为理论水平计算的产物和中间产物形成能,解释了反应的非对映选择性。在所有候选产物中,结构 11b 和 12b 被确定为反应的热力学和动力学产物。因此,本研究采用的策略是可靠的,并成功地说明了量子力学计算在新化合物结构阐明中的应用,这些化合物具有作为新型药物或产品的潜在应用价值。
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引用次数: 0
DFT investigation of coupling constant anomalies in substituted β-lactams 取代的 β-内酰胺中耦合常数异常的 DFT 研究。
IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-03-21 DOI: 10.1002/mrc.5444
Emily B. Crull, Alexei V. Buevich, Gary E. Martin, Rohit Mahar, Bo Qu, Chris H. Senanayake, Tadeusz F. Molinski, R. Thomas Williamson

β-lactams are a chemically diverse group of molecules with a wide range of biological activities. Having recently observed curious trends in 2JHH coupling values in studies on this structural class, we sought to obtain a more comprehensive understanding of these diagnostic NMR parameters, specifically interrogating 1JCH, 2JCH, and 2JHH, to differentiate 3- and 4-monosubstituted β-lactams. Further investigation using computational chemistry methods was employed to explore the geometric and electronic origins for the observed and calculated differences between the two substitution patterns.

β 内酰胺是一类化学性质多样的分子,具有广泛的生物活性。最近,我们在对这一结构类别的研究中发现了 2JHH 耦合值的奇怪趋势,因此我们试图更全面地了解这些诊断性 NMR 参数,特别是询问 1JCH、2JCH 和 2JHH,以区分 3 和 4 单取代的 β-内酰胺。我们还利用计算化学方法进行了进一步研究,以探索观察到的和计算出的两种取代模式之间差异的几何和电子来源。
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引用次数: 0
Correction to “A reliable external calibration method for reaction monitoring with benchtop NMR” 对 "台式 NMR 反应监测的可靠外部校准方法 "的更正。
IF 2 3区 化学 Q2 Chemistry Pub Date : 2024-03-13 DOI: 10.1002/mrc.5442

T. Maschmeyer, B. Conklin, T. C. Malig, D. J. Russell, K. L. Kurita, J. E. Hein, J. G. Napolitano, Magn Reson Chem 2024, 62(3), 169. https://doi.org/10.1002/mrc.5421

This article, erroneously published in Magnetic Resonance in Chemistry, Volume 62, Issue 3, 2024, is an article from Special Issue: Benchtop/Cryofree NMR.

We apologize for this error.

T.T.Maschmeyer、B.Conklin、T.C.Malig、D.J.Russell、K.L.Kurita、J.E.Hein、J.G.Napolitano,Magn Reson Chem 2024,62(3),169。https://doi.org/10.1002/mrc.5421This,这篇文章错误地发表在《化学中的磁共振》2024 年第 62 卷第 3 期,是特刊中的一篇文章:我们对此错误深表歉意。
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引用次数: 0
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