Inversion, rotation, charge distribution, and resonance in nitramide
- Los Alamos National Lab., NM (USA)
Molecular orbital calculations were performed for nitramide in several geometries. At 3-21G, nitramide is predicted erroneously to be planar; bigger basis sets including polarization functions correct this, yielding an inversion barrier of about 1 kcal/mol at HF/6-31G*//HF/6-31G*. Consideration of electron correlation effects and zero-point energies yields an inversion barrier of 2.2 kcal/mol at RMP2/6-31G*//RMP2/6-31G*, in good agreement with experiment. The rotational barrier is calculated to be about 10-12 kcal, with HF calculations giving a larger barrier than MP2. In addition, charge distributions were obtained and the thermodynamic stabilization due to resonance was estimated. Neither of these quantities suggested an important role for resonance.
- OSTI ID:
- 5240277
- Journal Information:
- Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 111:7; ISSN 0002-7863; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
AMIDES
CHARGE DISTRIBUTION
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
HARTREE-FOCK METHOD
INFORMATION
MOLECULAR ORBITAL METHOD
NITRO COMPOUNDS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
RESONANCE
ROTATIONAL STATES
THEORETICAL DATA
THERMODYNAMICS