不同取代基团对胍基官能团结构与理化性质影响的理论研究

利用杂化的密度泛函方法从理论上研究了不同胍基衍生物的几何结构、电子结构、轨道分布、离解能、化学势等理化性质，并对各理化指标的计算结果进行了比较，比较发现，以适当的小原子基团代替原来体系中的大原子基团，可以在简化生物分子量化计算的同时，得到可信度很高的理论结果，计算结果还显示，对生物分子的简化遵循着一定的原则，需要一定的技巧。

THEORETICAL INVESTIGATION OF THE EFFECT OR DIFFERENT SUBSTITUTED ATOMIC GROUPS ON THE STRUCTURE AND THE PHYSICOCHEMICAL PROPERTY OF GUANIDINE

The physicochemical properties of geometric structures,electronic structures,molecular orbital distributions ,disassociation energy and chemical potential of different guanidine derivatives are investigated and compared by hybrid density functional theory.By comparing,we find that the quantum chemical calculation of biological molecules can be reduced if the big atomic groups are substituted by the proper small atomic groups,and the reliability of the theoretical results can be very high.The numerical results also show that the reduction of biological molecules conforms to some rules and needs some skills.