𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular structure and vibrational assignment of (trifluoroacetyl) acetone: A density functional study

✍ Scribed by Heidar Raissi; Alireza Nowroozi; Mozhgan Roozbeh; Farzaneh Farzad


Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
308 KB
Volume
787
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Vibrational assignment and structure of
✍ S.F. Tayyari; J.S. Emampour; M. Vakili; A.R. Nekoei; H. Eshghi; S. Salemi; M. Ha πŸ“‚ Article πŸ“… 2006 πŸ› Elsevier Science 🌐 English βš– 251 KB

Molecular structure and vibrational frequencies of benzoylacetone (BA) have been investigated by means of density functional theory (DFT) calculations. In addition, the geometry of the cis-and trans-enol conformers were also optimized at MP2/6-31G\*\* level of theory. The results were compared with

Structure and vibrational assignment of
✍ Sayyed Faramarz Tayyari; Mansoureh Zahedi-Tabrizi; Somayeh Laleh; Zainab Moosavi πŸ“‚ Article πŸ“… 2007 πŸ› Elsevier Science 🌐 English βš– 316 KB

Fourier transform infrared and Fourier transform Raman spectra of 3,4-diacetyl-2,5-hexanedione, known as tetraacetylethane (TAE) or a,a 0 -bis-acetylacetone, and its deuterated analogue have been obtained. Density functional theory (DFT) B3LYP and BLYP calculations have been carried out with the pur

Density functional theory study on molec
✍ JΓ³zef S. Kwiatkowski; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 178 KB πŸ‘ 2 views

Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb