A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments.
A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments.
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通过结合量子化学计算和固态核磁共振实验来研究分子镊子主客体系统。
DOI：
10.1006/snmr.2002.0085
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发表时间：
2002
影响因子：
3.2
通讯作者：
F. Klärner
中科院分区：
文献类型：
--
作者：
C. Ochsenfeld;Felix Koziol;S. Brown;T. Schaller;Uta P. Seelbach;F. Klärner
本文研究了由萘间隔镊子和1，4-二氰基苯客体分子组成的主-客体体系。使用量子化学计算和固态NMR实验相结合的复杂的研究。这种方法的优点进行了说明。重点是计算（1）1H NMR和（2）13 C NMR化学位移的固态结构的模型片段，（3）分析的主体-客体相互作用的重要分子识别，和（4）调查的过程中的客体分子旋转。对于建模的固态结构，最多三个主客体单元被认为是相对于固态片段的大小的收敛性进行了研究。
A study of a host-guest system consisting of a naphthalene-spaced tweezer with a 1,4 dicyanobenzene guest molecule is presented. The complex is investigated using a combination of quantum-chemical calculations and solid-state NMR experiments. The advantages of such an approach are illustrated. The focus is on the calculation of (1) 1H NMR and (2) 13C NMR chemical shifts for model fragments of the solid-state structure, (3) the analysis of host-guest interactions important for molecular recognition, and (4) the investigation of the process of a guest molecule rotation. For modeling the solid-state structure, up to three host-guest units are considered and the convergence with respect to the size of the solid-state fragment is investigated.