Structural and quantum chemical analysis on 4,4′-di(2-hydroxybenzylamino)diphenylmethane |
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Authors: | C Ge X Zhang Ya Guo R Zhang H Bian and Sh Zhang |
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Abstract: | The title compound is analyzed by X-ray diffraction. ONIOM(B3LYP/6-31G(d,p):PM3) is used to investigate the optimized calculation and the frequency analysis of the molecule, in which the PM3 method
was used for carbon and hydrogen atoms of the benzene ring and the B3LYP/6-31G(d,p) method was used for the other parts. Energy changes in the molecule are numerically investigated by the flexible scan at
PM3 level. The nature of intramolecular interactions that stabilize the structure in vacuo and solid is studied. The results
reveal that the molecule is flexible and molecular conformations can easily be mutually transformed through very small potential
barriers. |
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