Fourier transforms infrared spectra and structure of triformylmethane. A density functional theoretical study.
Molecular structure and vibrational frequencies of triformylmethane have been investigated by means of density functional theory (DFT) calculations. The geometrical parameters and vibrational frequencies obtained in the B3LYP, B3PW91, BLYP, BPW91, G96LYP and G96PW91 levels of DFT and compared with the corresponding parameters of malonaldehyde (MA). Fourier transform infrared spectra of triformylmethane and its deuterated analogue were clearly assigned. Theoretical calculations show that the hydrogen bond strength of triformylmethane is stronger than that of MA, which is in agreement with spectroscopic results.
Nowroozi
Alireza
A
Department of Chemistry, Ferdowsi University of Mashhad, PO Box 1436, Mashhad 91779-1436, Iran.
Tayyari
Sayyed Faramarz
SF
Rahemi
Hedayat
H
D002244:Carbon / Q000737:chemistry*; D006860:Hydrogen Bonding; D008315:Malondialdehyde / Q000031:analogs & derivatives* / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*
C453719:triformylmethane; D008315:Malondialdehyde; D002244:Carbon