Experimental and theoretical determination of electronic properties in l-dopa

S. T. Howard, M. Hursthouse, C. Lehmann, E. A. Poyner
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引用次数: 29

Abstract

(2S)-3-(3',4'-Dihydroxyphenyl)alanine (L-dopa), C 9 H 11 NO 4 , M r =197.19, monoclinic, P2 1 , a=13.619(6), b = 5.232(2), c = 6.062 (3) A, β = 97.56 (4)°, V = 428.191A 3 , Z = 2, D x = 1.529 g cm -3 , D m = 1.515 g cm -3 (T = 293 K), λ(MoKα) = 0.71069 A, μ = 1.2 cm- 1 , F(000) = 208, T=173K, R(F) = 0.017 for 4208 reflections with sin θ/λ < 1.078 A- 1 . The electron distribution has been determined by multipole refinement with the Hansen/Coppens aspherical scattering factor expansion, including multipole terms up to octopoles for C, N and O and up to dipoles for H. The molecular dipole moment was determined as 12(2)D, within an e.s.d. of the ab initio value reported here of 11 D. The bond critical-point properties of the total electron density were determined, giving negative values for ⊇ 2 ρ c consistent with covalent bonds, and are in fair agreement with the ab initio results. An analysis of the hydrogen-bond critical points gave small positive ⊇ 2 ρ values, consistent with ionic, closed-shell interactions between the participating atoms. A set of theoretical structure factors was generated from the ab initio charge distribution and subjected to multipole refinement, to enable a more detailed comparison with experiment.
左旋多巴电子性质的实验和理论测定
(2) 3 -(3’,4’-Dihydroxyphenyl)丙氨酸(左旋多巴),C 9 H 11 4号,M r = 197.19,单斜,P2 1 = 13.619 (6), b = 5.232 (2), C = 6.062(3),β= 97.56(4)°,428.191 V = 3, Z = 2, 3 D x = 1.529 g厘米,g D M = 1.515厘米3 (T = 293 K),λ(MoKα)= 0.71069,- 1μ= 1.2厘米,F (000) = 208 T = 173 K, r (F) = 0.017 4208反射sinθ/λ< 1.078 - 1。用Hansen/Coppens非球面散射因子展开法确定了电子分布,包括C、N和O的多极项和h的偶极项,确定了分子偶极矩为12(2)D,在本文报道的从头计算值11 D的e.s.d范围内。确定了总电子密度的键临界点性质,得到与共价键一致的负值。并且与从头算的结果基本一致。对氢键临界点的分析给出了小的正ρ值,与参与原子之间的离子、闭壳相互作用一致。通过从头计算得到了一组理论结构因子,并对其进行了多极精化,以便与实验结果进行更详细的比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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