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Intramolecular Hydrogen Bond Stabilized Conformation of 3-Aminopropanol
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2020-04-01 , DOI: 10.1016/j.jms.2020.111279
Andrew S. Khalil , Richard J. Lavrich

Abstract Rotational spectra of the most abundant, three 13C, and the 15N isotopologues of 3-aminopropanol have been recorded in natural abundance using a Fourier-transform microwave spectrometer. For the most abundant isotopologue, 54 hyperfine components from the thirteen a- and b-type transitions measured were fit to the quadupole coupling constants, χaa = −2.551(1) MHz, χbb = 1.248(1) MHz. Rotational and centrifugal distortion constants determined from fits of the resulting unsplit line centers to the Watson A-reduction Hamiltonian are A = 7405.303(1) MHz, B = 3868.1925(5) MHz, C = 2829.2615(7) MHz, ΔJ = 1.90(3) kHz, ΔJK = −0.5(3) kHz, ΔK = 2.7(3) kHz, δJ = 0.5(4) kHz, and δK = 4.0(4) kHz. Five to six transitions were measured for each of the 13C and 15N isotopologues and rotational constants were determined by fixing the distortion constants to the values found for the normal isotope. The five sets of moments of inertia were used to determine the 3-aminopropanol substitution structure as well to perform a least-squares fit. The heavy atom coordinates determined from these two methods are in good agreement. The newly measured moments of inertia of the heavy atoms has allowed for a refinement of the structure determined by an earlier microwave study. The conformation of 3-aminopropanol is stabilized by an intramolecular hydrogen bond from the alcohol proton to amino nitrogen. The experimental structure is consistent with the lowest energy ab initio [MP2/6-311++G(d,p)] structure.

中文翻译:

3-氨基丙醇的分子内氢键稳定构象

摘要 3-氨基丙醇的最丰富的三个 13C 和 15N 同位素体的旋转光谱已使用傅立叶变换微波光谱仪以天然丰度记录。对于最丰富的同位素体,来自测量的 13 个 a 型和 b 型跃迁的 54 个超精细组分适合四极耦合常数,χaa = -2.551(1) MHz,χbb = 1.248(1) MHz。旋转和离心畸变常数由生成的未分裂线中心与 Watson A 归约哈密顿量的拟合确定为 A = 7405.303(1) MHz, B = 3868.1925(5) MHz, C = 2829.2615(7) MHz, ΔJ = 1.90( 3) kHz,ΔJK = -0.5(3) kHz,ΔK = 2.7(3) kHz,δJ = 0.5(4) kHz,δK = 4.0(4) kHz。对 13C 和 15N 同位素体中的每一个都测量了五到六个跃迁,并通过将畸变常数固定为正常同位素的值来确定旋转常数。五组惯性矩也用于确定 3-氨基丙醇取代结构以进行最小二乘拟合。这两种方法确定的重原子坐标非常吻合。新测量的重原子惯性矩允许对早期微波研究确定的结构进行改进。3-氨基丙醇的构象通过从醇质子到氨基氮的分子内氢键而稳定。实验结构与最低能量 ab initio [MP2/6-311++G(d,p)] 结构一致。五组惯性矩也用于确定 3-氨基丙醇取代结构以进行最小二乘拟合。这两种方法确定的重原子坐标非常吻合。新测量的重原子惯性矩允许对早期微波研究确定的结构进行改进。3-氨基丙醇的构象通过从醇质子到氨基氮的分子内氢键而稳定。实验结构与最低能量 ab initio [MP2/6-311++G(d,p)] 结构一致。五组惯性矩也用于确定 3-氨基丙醇取代结构以进行最小二乘拟合。这两种方法确定的重原子坐标非常吻合。新测量的重原子惯性矩允许对早期微波研究确定的结构进行改进。3-氨基丙醇的构象通过从醇质子到氨基氮的分子内氢键而稳定。实验结构与最低能量 ab initio [MP2/6-311++G(d,p)] 结构一致。新测量的重原子惯性矩允许对早期微波研究确定的结构进行改进。3-氨基丙醇的构象通过从醇质子到氨基氮的分子内氢键而稳定。实验结构与最低能量 ab initio [MP2/6-311++G(d,p)] 结构一致。新测量的重原子惯性矩允许对早期微波研究确定的结构进行改进。3-氨基丙醇的构象通过从醇质子到氨基氮的分子内氢键而稳定。实验结构与最低能量 ab initio [MP2/6-311++G(d,p)] 结构一致。
更新日期:2020-04-01
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