Structure and electronic properties of substitutionally doped Cycloheptane molecule using DFT

Abstract

A density functional theory (DFT) has been carried out of the calculation molecular structure of Cycloheptane molecule (C7H14) with Gaussian 09 and Gaussian view 5.08 programs. The effects of the substitution Silicon atom in place of the Carbon atom and substituting the one Hydrogen atom by one hydroxyl (OH) were performed using DFT at B3LYP level with CC-PVDZ basis set. The optimized structure, ionization potential, electron affinity, energy gap, electronegativity, total energies, force constant, reduces mass, Raman spectral, electrostatic potential surface and electron density surface were calculated. The results showed decrease in energy gaps, increases in the electron affinity, and discusses the effect of the substitution for all properties. Keywords: DFT, Cycloheptane, Ionization potential, Electron affinity, Energy gap, Raman spectrum