Theoretical Study On 1H ,13C NMR Shielding, Structure andvibrational assignment , And Physical Properties of some of thediamondoids

Molecular structures of some of the diamondoids, have been optimized by means of Density Functional Theory (DFT) level using 6-311+G** basis set. These harmonic vibratinal frequencies of them were calculated at B3LYP/6-311+G**, and then compared with the exprimental Raman spectra.The theoretical results are in good agreement with experimental data. Beside some of the physical properties such as Free Energy Solvation , Mulliken Charges,Dipole moment and HOMO-LUMO gap (HLG) were calculated. We also calculated chemical shifts of them at same levels and basis sets.

Keywords:

diamondoids , Adamantane , Diamantane , Triamantane , Anti- isomer ofTetramantane