Study On The Molecular Face Of The Proton Transfer In The Formic Acid And Hydrolysis Of Methyl Chloride, As Well As Several Annularity Compounds

Electronic density is mapped on the MICC. The molecular face displays not only theshape and size of a molecule, but also represent the electronic density on the MICC (frontierelectronic density). In the thesis, the molecular face theory was applied to explore thedynamic change of proton tansfer processs within formic acid, the hydrolysis of methylchloride reaction and several annularity compoundsThe two geometries of formic acid were optimized at MP2/6-311++G(3df,3pd) level. Wehave got the proton transfer within the formic acid for the transition state at MP2/6-311G(d,p)level, and then calculated reaction routes (IRC) at MP2/6-31G(d) level. The first ionizationenergies and HOMO energies were calculated with MP2/6-311++G(3df,3pd). The potentialacting on an electron within formic acid (PAEM) was calculated and the relationship betweenDpband the atomic distances was discussed. The molecular faces of formic acid were depictedby using the CISD in MELD package combinated with our in-house MF program with the3-21+G(d,p) basis set. MFSA and MFV, and the parameters of the molecular face contours ofatomic regions in formic acid were calculated.We have got the transition state for the hydrolysis of methyl chloride reaction atMP2/6-311++G(3df,3pd) level, and then calculated reaction routes (IRC). The first ionizationenergies and HOMO energies were calculated at the same level. PAEM between Cl and C, Cand O atoms in the reaction process were calculated, the molecular faces were calculated anddepicted by using the CISD/6-311++G(d,p) in MELD package combination with our in-houseMF program.The geometries of cycloptadienylanion, benzene, pyridine, pyridazine, pyrimidine, andpyrazine were optimized with MP2/6-311++g(3df,3pd), and the first ionization energy ofthese molecules were calculated at the ground state at the same level, respectively. HOMOs oftheir molecules were depicted. By using CISD/3-21+g(d,p) in the ab initio MELD packageand our in-house molecular face program, the potential acting on an electron within amolecule was calculated, and the iso-value graph of the PAEM and molecular faces weredepicted. Moreover, the relationship between the potential, Dpb, in chemical bond region, andthe strength of chemical bond was explored. The relationship between the potential of the ringcenter and polarizability of the molecule was explored. The well-proportioned degree of electron density distribution of molecular shape was defined and calculated.