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首页> 外文期刊>Crystal growth & design >Crystal and Electron Properties of Carbamazepine-Aspirin Co-crystal
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Crystal and Electron Properties of Carbamazepine-Aspirin Co-crystal

机译：Carbamazepine-Aspirin Co-Crysty的晶体和电子性质

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摘要

Carbamazepine (CBZ) and aspirin (ASP) drug molecules in their 1:1 cocrystal interact by relatively strong hydrogen bonds and aromatic-aromatic contacts. The crystal structure and the experimental electron density in the CBZ:ASP cocrystal were derived from a high resolution X-ray diffraction experiment at 100 K, and the results are compared to those previously obtained for the CBZ form III. The isobaric thermal expansion tensor appears to be much more anisotropic for the cocrystal than for CBZ form III. The thermal expansion coefficients alpha(v) are found equal to 1.3 for CBZ III and 1.5 X 10(-4) K-1 for the CBZ:ASP cocrystal. The interactions in the CBZ:ASP cocrystal have also been analyzed through the electrostatic properties derived from both experimental and theoretical electron densities: topological features, atomic charges, and electrostatic potential. A very good agreement was found for the values of the electron density at the critical points rho(r(CP)) obtained from both experiment and theory. This is not, however, true for the Laplacian values which are systematically weaker in the theoretical approach. In contrast, the integrated atomic charges have higher magnitudes for the theoretical density. Additionally, it is shown here that the total molecular energies can be obtained from the electrostatic potential at the nuclei (EPN) within the Thomas-Fermi approximation. The best agreement with the conventional quantum calculations (Restricted Hartree-Fock RHF or Density Functional Theory DFT) was surprisingly obtained for the promolecule (superposition of Independent Atomic Model, IAM) density and not from the multipole model which overestimates or underestimates the energies.
机译：在其1：1的COCRYSTAL中，CARBAMAZEPINE（CBZ）和阿司匹林（ASP）药物分子通过相对较强的氢键和芳族芳族触点相互作用。 CBZ中的晶体结构和实验电子密度：asp cocrystal以100k的高分辨率X射线衍射实验衍生，并将结果与​​先前获得的CBZ形式III的结果进行比较。同学热膨胀张量似乎比COCrystal的各向异性更加各向异性，而不是COCryStI III。热膨胀系数α（v）被发现等于CBZ III的1.3和CBZ的1.5×10（-4）K-1：ASP COCrystal。 CBZ中的相互作用：通过源自实验和理论电子密度的静电特性分析了ASP COCrystal：拓扑特征，原子电荷和静电势。找到了从两种实验和理论获得的关键点RHO（R（CP））处的电子密度的值非常良好的协议。然而，这不是在理论方法中系统地弱的拉普拉斯值的真实。相反，集成原子电荷具有较高的理论密度的大小。另外，这里示出了总分子能量可以从托马斯 - 费米近似内的核（EPN）的静电电位获得。与传统量子计算（限制的Hartree-Fock RHF或密度函数理论DFT）的最佳协议令人惊讶地获得促射奖励（独立原子模型，IAM）密度而不是高估的多极模型或低估能量的多极模型。

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  • 来源
    《Crystal growth & design》 |2019年第2期|共14页
  • 作者

    Nicolai Beatrice; Fournier Bertrand; Dahaoui Slimane; Gillet Jean-Michel; Ghermani Nour-Eddine;

  • 作者单位

    Univ Paris 05 Fac Pharm 4 Ave Observ F-75006 Paris France;

    Univ Paris Sud Univ Paris Saclay Inst Galien Paris Sud Fac Pharm UMR CNRS 8612 5 Rue Jean Baptiste Clement F-92296 Chatenay Malabry France;

    Univ Lorraine Fac Sci &

    Tech CRM2 UMR CNRS 7036 BP 70239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

    Univ Paris Saclay Lab Struct Proprietes &

    Modelisat Solides SPMS Cent Supelec UMR CNRS 8580 3 Rue Joliot Curie F-91190 Gif Sur Yvette France;

    Univ Paris Sud Univ Paris Saclay Inst Galien Paris Sud Fac Pharm UMR CNRS 8612 5 Rue Jean Baptiste Clement F-92296 Chatenay Malabry France;

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  • 正文语种 eng
  • 中图分类 晶体学;
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