Published 2010
| Version v1
Miscellaneous
Structural study of the 3-methyl-1-phenyl-2 pyrazolin-5-one by DFT calculations, NMR and IR spectroscopy
Description
Tautomerism and conformational analysis of 3-methyl-1-phenyl-2-pyrazolin-5-one were examined in the gas phase. Tautomeric equilibrium constants, Gibbs free energies and relative energies were calculated. The optimized geometries of the tautomers and their bonding characteristics as well as IR and NMR spectra of the most stable tautomer were analyzed. Structural and vibrational calculations were carried out by using the MPW1PW91/6-311+G(d,p) method and Gaussian03 and GaussView3.0 programs. Calculated values were compared with corresponding experimental results.
Additional details
Additional titles
- Original title (English)
- Oezetler Kitabi
Publishing Information
- Imprint Place
- Istanbul (Turkey)
- Imprint Title
- Book of Abstracts
- Imprint Pagination
- 710 p.
- Journal Page Range
- p. 297
- Report number
- INIS-TR--0153
Conference
- Title
- Turkish Physical Society 26. International Physics Congress
- Original Conference Title
- Turk Fizik Dernegi 26. Uluslararasi Fizik Kongresi
- Dates
- 24-27 Sep 2009
- Place
- Bodrum (Turkey)
INIS
- Country of Publication
- Turkey
- Country of Input or Organization
- Turkey
- INIS RN
- 42089003
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference, Non-conventional Literature, Numerical Data
- Descriptors DEI
- CALCULATION METHODS; COMPUTER CALCULATIONS; COMPUTER CODES; CRESOLS; ENERGY; EVALUATED DATA; EXPERIMENTAL DATA; FREE ENTHALPY; INFRARED SPECTROMETERS; MOLECULAR STRUCTURE; NMR SPECTROMETERS; ORGANIC COMPOUNDS; PHENYL RADICALS; PYRAZOLINES; SPECTROMETERS; SPECTROSCOPY
- Descriptors DEC
- AROMATICS; ARYL RADICALS; AZOLES; DATA; ENERGY; HETEROCYCLIC COMPOUNDS; HYDROXY COMPOUNDS; INFORMATION; MEASURING INSTRUMENTS; NUMERICAL DATA; ORGANIC COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; PHENOLS; PHYSICAL PROPERTIES; PYRAZOLES; RADICALS; SPECTROMETERS; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- Imprint:Oezetler Kitabi