分子模拟实验实验甲酸的故事重点分析.docx

分子模拟实验作业——甲酸的故事 一、实验部分 1.用GAMESS程序优化甲酸分子、一氧化碳分子和水分子的结构（HF/6-31G(d)） H2O: GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -47705.498936 kcal/mol (-76.023615 Hartrees) HCOOH GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy =-118455.220427 kcal/mol (-188.770566 Hartrees) CO GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -70744.027355 kcal/mol (-112.737877 Hartrees) E(H2O)= -47705.5kcal/mol E(HCOOH)= -118455.2kcal/mol E(CO)= -70744.0kcal/mol E(反应物)= -118455.2kcal/mol E(生成物)=- -47705.5kcal/mol -70744.0kcal/mol=-118449.5kcal/mol 2.一个H2O催化的五元环络合物 ①络合物结构 图1. 一个H2O催化甲酸解离 的五元环络合物结构图 ②络合物能量 ------------ GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -166164.064457 kcal/mol (-264.799511 Hartrees) E1=-166164.1kcal/mol 3.一个H2O催化的六元环络合物 ①络合物结构 图2.一个H2O催化甲酸解离 的六元环过渡态结构图 ②络合物能量 ------------ GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -166171.296248 kcal/mol (-264.811036 Hartrees) E2= -166171.3kcal/mol 4.两个H2O催化的七元环络合物 ①络合物结构 图3.两个H2O催化甲酸解离 的七元环过渡态结构图 ②络合物能量 ---------- GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -213877.508674 kcal/mol (-340.835787 Hartrees) E3= -213877.5kcal/mol 5.两个H2O催化的八元环络合物 ①络合物结构 图4.两个H2O催化甲酸解离 的八元环过渡态结构图 ②络合物能量 ----------- GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -213887.311389 kcal/mol (-340.851409 Hartrees) E4= -213887.3kcal/mol 6.甲酸自催化的七元环络合物 ①络合物结构 图5.两个H2O催化甲酸解离 的八元环络合物结构图 ②络合物能量 ------------ GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = -236916.531395 kcal/mol (-377.550837 Hartrees) E5= -236916.5kcal/mol 7.甲酸无催化的结构及能量 拉长C-H和C-O键，减小H-O-C键角 ------------ GAMESS Interface ------------ GAMESS Job: Optimize to Transition State RHF/6-31G(d,p) Finish @ energy = -118363.726456 kcal/mol (-188