The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE–GGA and PBEsol–GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1H, 13C, and 11B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.

中文翻译：

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通过密度泛函理论使用 NMR 13C、1H 和 11B 表征 1-(5-(4,5-二甲基-1,3,2-dioxoborolan-2-yl)thiophen-2-yl)ethanone

使用允许我们对新化合物进行表征的计算方法并不是什么新鲜事；然而，结构的复杂程度使他们的研究更具挑战性，因为需要新技术和方法来适应新的结构模型。硼酸酯的核磁共振表征案例因其在材料科学中的广泛应用而引人入胜。在本文中，我们使用密度泛函理论表征化合物 1-[5-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea 的结构，方法是核磁共振。我们使用 PBE-GGA 和 PBEsol-GGA 泛函研究了固体形式的化合物，具有一组平面波函数和增强波投影仪，其中包括 CASTEP 中的规范及其分子结构，使用 Gaussian 09 包进行 B3LYP 泛函。此外，我们对 1H、13C 和 11B 的化学位移和各向同性核磁共振屏蔽进行了优化和计算。最后，我们分析并比较了理论结果与观察到良好近似的实验衍射数据。