Liquid Structure of N,N-Dimethylformamide, Acetonitrile, and Their 1 : 1 Molar Mixture
Liquid Structure of N,N-Dimethylformamide, Acetonitrile, and Their 1 : 1 Molar Mixture
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N,N-二甲基甲酰胺、乙腈及其 1:1 摩尔混合物的液体结构
DOI：
10.1246/bcsj.61.3845
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
H. Ohtaki
中科院分区：
文献类型：
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作者：
T. Radnai;S. Itoh;H. Ohtaki
用X射线衍射法研究了纯N，N-二甲基甲酰胺（DMF）和乙腈（AN）及其1：1摩尔混合物在25 °C下的液体结构。纯DMF的仔细重新研究导致了先前结果的良好再现性。轻微的偏差的结构参数进行了讨论，并报告了详细的参数表。一个简单的模型，其中每个AN分子有2个邻居在330 pm的平均距离描述了更有序的纯AN的第一邻居结构。形成该结构的主要相互作用是偶极-偶极型的，与以前的研究结果一致。在1：1摩尔混合物中，偶极-偶极模型也导致对第一近邻结构的满意描述。优选的取向是偶极子处于反平行位置的取向。中心DMF分子在316 μ m的距离处平均具有1.75个相邻的AN分子。这同样适用于AN周围的DMF。没有证据表明存在其他类型的相互作用，例如，弱氢键型I.
Liquid structures of pure N,N-dimethylformamide (DMF) and acetonitrile (AN) as well as of their 1 : 1 molar mixture were investigated by X-ray diffraction at 25 °C. The careful reinvestigation of pure DMF led to a good reproducibility of the previous result. Slight deviations in the structural parameters are discussed and a detailed parameter table is reported. A simple model in which each AN molecule has 2 neighbors at an average distance of 330 pm describes the more ordered first neighbor structure of pure AN. The main interaction forming the structure is of dipole–dipole type, in agreement with previous findings. In the 1 : 1 molar mixture a dipole–dipole model also leads to a satisfactory description of the first neighbor structure. The preferred orientation is that with dipoles in the antiparallel position. A central DMF molecule has 1.75 neighboring AN molecules in average at a distance of 316 pm. The same stands for DMF around AN. No evidence for other kinds of interaction, e.g., weak H-bond type i...