Fourier transforms infrared spectra and structure of triformylmethane. A density functional theoretical study.
Spectrochim Acta A Mol Biomol Spectrosc
; 59(8): 1757-72, 2003 Jun.
Article
de En
| MEDLINE
| ID: mdl-12736062
ABSTRACT
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.
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Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Carbone
/
Spectroscopie infrarouge à transformée de Fourier
/
Malonaldéhyde
Langue:
En
Journal:
Spectrochim Acta A Mol Biomol Spectrosc
Sujet du journal:
BIOLOGIA MOLECULAR
Année:
2003
Type de document:
Article
Pays d'affiliation:
Iran