通过量子化学计算和固态核磁共振实验相结合的方法对分子镊子主客体体系进行的一项研究。

A study of a moleculartweezer host-guest system by a combination of quantum-chemical calculations and solid-state NMR experiments.

作者信息

Ochsenfeld Christian, Koziol Felix, Brown Steven P, Schaller Torsten, Seelbach Uta P, Klärner Frank-Gerrit

机构信息

Institut für Physikalische und Theoretische Chemie, Auf der Morgenstelle 8, Universität Tübingen, D-72076 Tübingen, Germany.

出版信息

Solid State Nucl Magn Reson. 2002 Sep-Nov;22(2-3):128-53. doi: 10.1006/snmr.2002.0085.

DOI:10.1006/snmr.2002.0085

PMID:12469808

Abstract

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.

摘要

本文介绍了一项关于由萘间隔镊子与1,4-二氰基苯客体分子组成的主客体体系的研究。使用量子化学计算和固态核磁共振实验相结合的方法对该配合物进行了研究。阐述了这种方法的优点。重点在于计算固态结构模型片段的(1) 1H NMR和(2) 13C NMR化学位移，(3) 对分子识别重要的主客体相互作用的分析，以及(4) 客体分子旋转过程的研究。为了对固态结构进行建模，考虑了多达三个主客体单元，并研究了固态片段大小的收敛性。