分子模拟综合实验打印版.docVIP

综合实验报告 2011301040057 化基三班 杨丽 引言：为了复习本学期所学过的一些分子模拟实验的基本操作，我运用在分子模拟实验课堂上学习到的理论原理和计算方法试着对Diels-Alder反应进行了理论上的研究。选取的是最常规的乙烯与丁二烯的D-A反应。通过对D-A反应的从头算模拟，我更加系统的理解和掌握了分子模拟的基本原理及方法；初步学会了如何应用化学计算软件处理实际化学问题。 实验内容： 反应物和产物的电子结构 为了探究乙烯与丁二烯电子结构对反应的影响，我采用了Chem3D中的“surface”模块对反应物及产物作了分子轨道模拟、静电势模拟以及总电子密度模拟。结果与分析如下。 乙烯 GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d) Finish @ energy = -48965.597501 Kcal/Mol (-78.031711 Hartrees) Wire-frame ball-stick cylindrical bonds space filling Charges C -0.080 [C(1)] C -0.080 [C(2)] H 0.040 [H(3)] H 0.040 [H(4)] H 0.040 [H(5)] H 0.040 [H(6)] HOMO= -17.645 ev LUMO= -0.282 ev total charge density molecular electrostatic potential 1,3-丁二烯 GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d) Finish @ energy = -97209.583899 Kcal/Mol (-154.913461 Hartrees) Wire-frame ball-stick cylindrical bonds space filling Charges C -0.114 [C(1)] C 0.004 [C(2)] H 0.039 [H(3)] H 0.038 [H(4)] H 0.004 [H(5)] C 0.033 [C(6)] H -0.115 [H(7)] C 0.033 [C(8)] H 0.039 [H(9)] H 0.039 [H(10)] HOMO= -15.068 ev LUMO= -3.719ev total charge density molecular electrostatic potential 环己烯 GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d) Finish @ energy = -146221.8807 Kcal/Mol (-233.019592 Hartrees) Wire-frame ball-stick cylindrical bonds space filling Charges C -0.059 [C(1)] C -0.059 [C(2)] H -0.073 [H(3)] C -0.073 [C(4)] C -0.082 [C(5)] H 0.030 [H(6)] H -0.082 [H(7)] C 0.030 [C(8)] H 0.052 [H(9)] H 0.052 [H(10)] H 0.052 [H(11)] H 0.052 [H(12)] H 0.040 [H(13)] C 0.040 [C(14)] H 0.040 [H(15)] H 0.040 [H(16)] HOMO= -14.895 ev LUMO= 1.618 ev