HETEROATOM EFFECTS ON THE TRIAFLUAVENE AND HEAVIER ANALOGUES, XC5H4AND XC5H3(X =C,Si,Ge,N,P, ANDAs): DFT CALCULATIONS

Abstract

DFT calculations were carried out on molecular structure of triafluavenes and their heavier analogues, X C5H4and X C5H3; 1Xand 2X(X = C , Si , Ge , N , P , and As ); by using B3LYP/6-311++G** and MP2/6-311++G** //B3LYP/6-311++G** levels of theory with the Gaussian 03 program. The thermal energies (E), enthalpies (H), and free Gibbs energies (G) of 1Xand 2Xwere calculated. The geometrical parameters, natural bonding orbital charge at atoms HOMO and LUMO, the chemical hardness (η), chemical potential (μ), electrophilicity (ω), and the maximum amount of electronic charge, ΔNmax, were obtained. The NICS calculations were preformed for both rings of 1Xas well as 2Xdue to determination of the aromatic character of each rings. Molecular electrostatic potential maps were plotted and the infrared and ultraviolet spectra were calculated for 1Xand 2X.