S tudy Stab ility Nove l Complex of Diimine and B oron Triploids With DFT Calculation results

Imine families are important groups in o rganic che mistry. The classical synthesis of i mines involv es a conde nsation of a carbonyl c ompound w ith amine. [۱]. Optimized structur es of ligand and compl ex have bee n calculated, their structures parameters have be en compared and thermodynamic parameters have been calculatedfor ligand and comple x. The geometry optimizations and harmonic vibrational analyses w ere carried out withou t any symmetry restrictions. The nature of optimized geometries has been check ed with har monic freq uency calculations. Finally the theor etical results have been compared to choosing the best me thod, basis set and structures for ligand and pre pared complex [۲-۳].

کلیدواژه ها:

diimine ، boron trifluoride ، DFT ، IR spec tra. Thermo dynamic