Synthesis, characterization and DFT studies of boron guanidinate compounds

Three boron guanidinate derivatives were prepared from the insert reaction of dimethylaminoboron dichloride with the selected carbodiimides in good yield. The compounds were characterized by standard analytical and spectroscopic techniques. The molecular structure of 2 was determined by single-crystal X-ray diffraction studies. The results revealed that the boron atom in 2 has the distorted tetrahedral geometry around. All spectroscopic data were successfully supported by Density Functional Theory (DFT) calculations. The geometry optimization of compounds was done using DFT calculations with B3LYP hybrid functional. Theoretical calculations such as energy gap between the frontier molecular orbital and evaluation of global chemical reactivity were studied