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Theoretical Study of Several Compounds about 4-acyl Pyrazolone

Author: LiuAnJie
Tutor: JiaDianZeng；WuDongLing
School: Xinjiang University
Course: Inorganic Chemistry
Keywords: Photochromic Proton transfer Solvent effect Coordination properties Density functional theory
CLC: O626.21
Type: Master's thesis
Year: 2009
Downloads: 76
Quote: 0
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Abstract


Constantly updated with the rapid development of computer technology and methods of computation, quantum chemical calculations have become a powerful tool for chemists study and analysis of a variety of chemical problems, plays an increasingly important role in the reveal and predict a variety of chemical phenomena . For more in-depth study of 4 - acyl pyrazolone compounds, the papers on the basis of experiments and previous theoretical studies, 1 - phenyl - 3 - methyl-4 - (6 - Hydrogen -4 - amino-5 - thia -2,3 - pyrazinyl) - pyrazolone -5 (PMCP-TSC), and 1 - phenyl - 3 - methyl - 4 - (6 - hydrogen -4 - methyl-amino -5 - sulfur miscellaneous -2,3 - pyrazine) - pyrazoline one-5 (PMCP-the MTSC) study using Gaussian03 calculation program, comparative analysis of various properties of different solvent environment. Meanwhile, in order to explore the PMCP-TSC photochromic properties, the present paper comparative analysis of the nature of the compounds in the gas phase and methanol solvent, and the reasonableness of its photochromic mechanism. Also 1 - benzyl-4-phenyl-3 - - the propionyl -5 - Pyrazolone shrink salicylaldehyde hydrazone (PPePP-SAH) coordination properties of theoretical research. The main contents of the following points: 1. PMCP-TSC and PMCP-MTSC configurations in different solvent environment, the stability and reactivity of the comparative analysis of research. The study found that the dihedral angle of the pyrazole ring with the benzene ring has a close relationship with the photochromic properties of the compound. Atoms in the application of molecular theory (AIM) and natural bond orbital (NBO) theory of different solvents PMCP-TSC and PMCP-MTSC nature of the intramolecular hydrogen bond analysis, and the establishment of a second-order stable hydrogen bonding interactions technology and AIM topological parameters of the linear relationship. Further, through the calculated solvation energy, molecular energy and dipole moment parameters discussed the influence of the solvent on the stability of the compound, and were analyzed using DFT reaction index-Fukui function based on the reaction of the compound of the active site. 2. PMCP-TSC photochromic reaction mechanism of the reaction. Comparative analysis of the compound alcohol, transition state, and ketones respectively in the vapor phase, the structure of the methanol solvent, the charge distribution and stability and found that the presence of the methanol solvent can not only reduce the molecular energy of the three structures, but also reduce the energy of the reaction barrier. Further, TDDFT method of computing the absorption spectrum of the obtained alcohol of formula and a ketone of structure laboratory alcohols and keto tautomeric structure photochromic reaction mechanism is reasonable. 3. Study with PPePP-SAH-bit performance. Dipole moment, the analysis of the molecular electrostatic potential energy of the molecules of the compound three configurations, from theory to deepen the understanding of the relationship of the electronic structure and coordination properties. Found three molecules and the corresponding anion O1, O2, N5 and N6 are most likely to occur atomic coordination reaction. They also found that the I-type is the most stable configuration, compared with the other configurations, easier to get the form of I-type crystal structure, which synthetic crystal structure of formula I is consistent with experimental results -.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Heterocyclic compounds > Containing five pairs or more different atoms of heterocyclic > Adjacent two azoles ( pyrazole ) family
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