Title : A two -dimensional potential function for bent hydrogen bonded systems. II-6-hydroxy-2formylfulvene ( Fourier transforms infrared spectra and structure of triformylmethane. A density functional theoretical study )
Authors: A. Noroozi , Sayyed Faramarz Tayyari , H. Rahemi ,
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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.
Keywords
, 6, hydroxy, 2, formylfulvene; Tunneling frequency; Intramolecular hydrogen bond; Proton tunneling; Potential function
@article{paperid:202972,
author = {A. Noroozi and Tayyari, Sayyed Faramarz and H. Rahemi},
title = {A two -dimensional potential function for bent hydrogen bonded systems. II-6-hydroxy-2formylfulvene},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2003},
volume = {59},
month = {March},
issn = {1386-1425},
pages = {17--21},
numpages = {4},
keywords = {6-hydroxy-2-formylfulvene; Tunneling frequency; Intramolecular hydrogen bond; Proton tunneling; Potential function},
}
%0 Journal Article
%T A two -dimensional potential function for bent hydrogen bonded systems. II-6-hydroxy-2formylfulvene
%A A. Noroozi
%A Tayyari, Sayyed Faramarz
%A H. Rahemi
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2003
