Conformational Landscape of Diisopropyl Ketone: Quantum Chemical Calculations Validated by Microwave Spectroscopy
- Author
- YUEYUE ZHAO1 ; MOUHIB, Halima1 ; STAHL, Wolfgang1
[1] RWTH Aachen University, Institute of Physical Chemistry, Landoltweg 2, 52056 Aachen, Germany - Source
The journal of physical chemistry. A. 2013, Vol 117, Num 2, pp 311-314, 4 p ; ref : 12 ref
- ISSN
- 1089-5639
- Scientific domain
- General chemistry, physical chemistry; Materials; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Calcul ab initio Carbone Molécule Composé minéral Composé organique Conformation Constante distorsion centrifuge Constante rotation Cétone Etude théorique Faisceau moléculaire Molécule diatomique Monoxyde de carbone Méthode fonctionnelle densité Phase gazeuse Spectre hyperfréquence Structure moléculaire Surface énergie potentielle 3115A 3115E 3315B 3315M 3320B C2 CO Cétone(diisopropyl)
- Keyword (en)
- Ab initio calculations Carbon Molecules Inorganic compounds Organic compounds Conformation Centrifugal distortion constant Rotational constant Ketones Theoretical study Molecular beams Diatomic molecules Carbon monoxide Density functional method Gas phase Microwave spectra Molecular structure Potential energy surfaces
- Keyword (es)
- Conformación Constante distorsión centrífuga Constante rotación Carbono monóxido
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15A Ab initio calculations
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15E Density-functional theory
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30C Molecular properties and interactions with photons / 001B30C15 Properties of molecules and molecular ions / 001B30C15B General molecular conformation and symmetry; stereochemistry
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30C Molecular properties and interactions with photons / 001B30C15 Properties of molecules and molecular ions / 001B30C15M Rotation, vibration and vibration-rotation constants
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 27079288
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1021/jp308943t 
https://dx.doi.org/10.1021/jp308943t
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