𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio DFT study of the hydrogen bridges in hexafluoro-acetylacetone, trifluoro-acetylacetone and some 3-substituted derivatives

✍ Scribed by Giuseppe Buemi

Book ID
114143815
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
184 KB
Volume
499
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio and DFT computational studies
Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde
✍ Heidar Raissi; Mehdi Yoosefian; Fariba Mollania; Farzaneh Farzad; Ali Reza Nowro πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 528 KB

The intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations. All possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G ⁄⁄ basis set. From