Density functional theory study on fundamental vibrational spectra of disilyl iodide and its isotopomer.
Density function theory calculations using B3' exchange functional and LYP' correlation functionals (B3LYP) with the 3-21G** basis set were carried out to study the molecular structure and fundamental vibrational frequencies of Si2H5Br, Si2H5I and their isotopomers. One scale factor used to scale Si-H(D) force constants for Si2H5Br is transferred from Si2H5Br to Si2H5I. Other scale factors of force constants for Si2H5I and Si2D5I are determined by a least-squares fitting to experimental vibrational frequencies. The predictions of fundamental vibrational frequencies for Si2H5I and its isotopomer are given. The scaled DFT force fields using B3LYP/3-21G** reproduced the observed fundamental vibrational frequencies of Si2H5I and its deuterium isotopomer with a mean absolute deviation of 6 cm(-1). Reassignment of some fundamental vibrational modes of Si2H5I and its isotopomer is discussed.
Xu
X
X
Department of Chemistry, Sichuan University, Chengdu, People's Republic of China.
Xie
D
D
Xue
Y
Y
Yan
G
G
D012821:Silanes / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*
D012821:Silanes; C411143:disilyl iodide; C411144:monobromodisilane