A COMPUTATIONAL STUDY ON β-AMINOIMINE [HC CMe 2 NC6F5 2]H

Molecular structure of β-aminoimine have been investigated by means of density functional theory (DFT) calculations. Optimized moleculargeometry, total molecular energy, dipole moment,Mulliken charges, and the molecular orbital descriptions HOMO and LUMO for the titled compound were obtained from the computational calculations. Also, 1H NMR chemical shift value was calculated for one basis set. The optimizedgeometries were compared with the X-ray datawhen available.The calculated structural geometry of the main skeleton of the molecule is generallyin good agreement with the experimental values. All calculations show a strong intramolecular hydrogen bond in this compound.

کلیدواژه ها:

β-Aminoimine ، X-ray ، DFT calculation ، Intramolecular hydrogen bond ، 1H NMR