卤化能够有效地改变化合物的理化性质及生物活性，但卤化效应的本质还不明确，制约了化合物的理性设计。精确的分子构象行为信息是研究化合物构效关系的基础，也是从本质上认识卤化效应的关键。本项目针对典型的神经类药物苯基烷胺，拟采用高分辨超声喷射-傅里叶变换微波谱技术，结合理论计算，从分子水平系统地研究卤化对该类化合物的构象行为（包括空间结构、构象平衡关系及内部动力学等）的影响，深入认识其卤化效应的本质，为理性的进行化合物设计提供重要参考。

Halogenations have become well-established strategies in the design of new drugs. How halogenation affect the pharmacodynamics still remain unclear, which prevents the rational design of drugs. Precise information on the conformational behaviors is not only essential for the structure-activity relationships, but also the key to understand the nature of halogenation effect. This project will be focused on phenylalkylamines and their halogenated derivatives by using high resolution pulse-jet Fourier transform microwave spectroscopic technique combining with theoretical calculations. The conformational behaviors changing (including the molecular structures, conformational equilibria and internal dynamics, et. al.) upon halogenations will be discussed, from the molecular level, systematically to shed light on the nature of halogenation effects, which will be very helpful to tune, more rationally, the organic compounds.