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首页> 外文期刊>Chemistry: A European journal >Hydrogen Bonding and Dynamic Behaviour in Crystals and Polymorphs of Dicarboxylic-Diamine Adducts:A Comparison between NMR Parameters and X-ray Diffraction Studies
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Hydrogen Bonding and Dynamic Behaviour in Crystals and Polymorphs of Dicarboxylic-Diamine Adducts:A Comparison between NMR Parameters and X-ray Diffraction Studies

机译：二羧酸-二胺加合物的晶体和多晶型物中的氢键和动力学行为：NMR参数与X射线衍射研究的比较

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摘要

Fumaric,malonic,maleic,and hydromuconic (HOOCCH_2(CH)_2CH_2COOH)acids were used to prepare a series of hydrogen-bonded adducts or salts,depending on whether acid-base proton transfer takes place,with the dibase [N-(muCH_2CH_2)_3N] in various stoichiomet-ric ratios.The resulting compounds have been investigated by using the ~1H MAS,~(15)N,and ~(13)C cross polarisation magic-angle spinning(CPMAS)methods and discussed in relation to X-ray diffraction studies to ascertain the nature of the O-H...O,N...H-O,and N~+ -H...O~- hydrogen bonds between the various species.In addition,two polymorphic forms of the malonic compound and a hydrate in the maleic case were examined.We also present the correlations between the chemical shifts of the hydrogen-bonded protons and those from the proton transfer reaction(acid-to-base)with the heavy atom distances.The dynamic behaviour in the solid-state of the [N-(muCH_2CH_2)_3N] adducts with fumaric 2:1,maleic 1:1 hydrate,and hydromuconic acids,and a malonate 2:1 poly-morph adduct have been investigated by using variable-temperature ~1H spin-lattice relaxation times.A substantial agreement between the activation energies obtained from fitting the T_1 data and the results of potential energy barrier calculations demonstrates that the facile reorientation of the [N-(muCH_2CH_2)_3N] molecule occurs in several of the adducts.
机译：富马酸，丙二酸，马来酸和氢粘康酸（HOOCCH_2（CH）_2CH_2COOH）酸用于制备一系列氢键加合物或盐，具体取决于酸碱质子转移与二碱[N-（muCH_2CH_2） _3N]。以〜1H MAS，〜（15）N和〜（13）C交叉极化幻角旋转（CPMAS）方法研究了所得化合物，并与X进行了讨论射线衍射研究以确定各种物种之间OH ... O，N ... HO和N〜+ -H ... O〜-氢键的性质。此外，丙二酸的两种多晶型我们还研究了氢键质子的化学位移与质子转移反应（酸到碱）与重原子距离的化学位移之间的相关性。 [N-（muCH_2CH_2）_3N]的固态与富马酸2：1，马来酸1：1水合物，氢粘康酸和丙二酸利用可变温度〜1H自旋晶格弛豫时间研究了2：1多晶型加合物。通过拟合T_1数据获得的活化能与势能垒计算结果之间的基本一致性表明，T1的容易重新定向[N-（muCH_2CH_2）_3N]分子出现在一些加合物中。

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