molecular conformation
3.Five organic compounds were selected and their structures were determined by X ray diffraction. It was found that the disordered arrangement (occupying rate, position) existing in the partial atoms under the crystal state leads to the exchange in the molecular conformation, and by means of X-ray diffraction analysis, the average molecular structures are obtained. The disorder phenomena in the organic crystal structures exist universally, which make it more difficult to determine the crystal structures correctly in three-dimensional space.
4.In conclusion: (1) It is appropriate to consider OWFπ-π as a measurement of the conjugation extent of amolecule and it is feasible to predict the absorption half-bandwidth and absorption maximum of complex dyes according to the relationship between OWFπ-π and molecular conformation parameters obtained from simple molecules of the same kind. Consequently, a new thought to improve the prediction accuracy of the absorption spectroscopy is presented in this dissertation.
5.The molecular chain conformation of SEB was observed directly by AFM, and its length, width and height of molecular chain was 1500nm, 20~40nm and 0.6nm respectively.
6.The Conformation-Electronic Dynamics of One-Dimensional Molecular Chain and The Problem of Davydov Solitons
7.USING MOLECULAR GRAPHICS, MOLECULAR MECHANICS, QUANTUM CHEMISTRY AND ELECTROSTATIC POTENTIAL METHODS TO STUDY STRUCTURE-PROPERTY RELATIONSHIP ON PESTICIDES (Ⅶ )─A STUDY OF THE AFFECTION OF CONFORMATION DIFFERENCE OF SULFONYLUREAS HERBICIDES ON A
8.Using Molecular Graphics,Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅷ)──Studies on the Affection of Surface Area and Conformation Difference of Sulfonylurea Molecule
9.Crystal and Molecular Structures of meso-and dl-2, 3- Diisobutyryloxy -2,3-diphenyIsuccinonitriles——The Influence of Capto-Dative Effect upon the Conformation of the Molecules
10.3,4-di-O-isopropyli-dene-α-D-galactopyranose, molecular mechanics simulation was carried out by MMP2 model indcating a twist boat conformation, and furthermore the Cremer Pople pukering parameters were calculated in order to verify the simulated result.
