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Normal coordinate analyses of 3,5-dichlorophenylcyanamide
- Source :
- Journal of Molecular Modeling. 10:178-184
- Publication Year :
- 2004
- Publisher :
- Springer Science and Business Media LLC, 2004.
-
Abstract
- The structure of 3,5-dichlorophenylcyanamide c-C6H3Cl2–NHCN was investigated by DFT-B3LYP and ab initio MP2 calculations with the 6-311+G** basis set. The planar to perpendicular rotational barrier was calculated to be of about 5 kcal mol−1 at both levels of calculation. The stability of the planar structure of the molecule was explained on the basis of conjugation effects between the cyanamide–NHCN moiety and the phenyl c-C6H5 ring in agreement with earlier NMR results. The CNC and the HNC bond angles were calculated to be about 120° especially by MP2 calculation, which is consistent with sp 2 (planar –NH–CN group) and not sp 3 (pyramidal –NH–CN group) structure. The vibrational frequencies of the d0, d1 and d3 species of 3,5-dichlorophenylcyanamide and the potential energy distributions among symmetry coordinates of the normal modes of the parent molecule were computed at the DFT-B3LYP level. The calculated infrared and Raman spectra of the molecule were plotted. Complete vibrational assignments were made on the basis of isotopic substitution and normal coordinate calculations. Figure Potential curves for the internal rotation in 3,5-dichlorophenylcyanamide as determined by DFT-B3LYP/6-311+G** (solid) and MP2/6-311+G** (dotted) calculations
- Subjects :
- Models, Molecular
Magnetic Resonance Spectroscopy
Spectrophotometry, Infrared
Biophysics
Molecular Conformation
Ab initio
Chlorobenzenes
Spectrum Analysis, Raman
Molecular physics
Catalysis
Hot band
Inorganic Chemistry
symbols.namesake
Computational chemistry
Normal mode
Molecule
Computer Simulation
Organic Chemicals
Physical and Theoretical Chemistry
Mathematical Computing
Basis set
Cyanides
Molecular Structure
Chemistry
Organic Chemistry
Potential energy
Computer Science Applications
Kinetics
Molecular geometry
Models, Chemical
Computational Theory and Mathematics
Spectrophotometry
symbols
Raman spectroscopy
Software
Isocyanates
Subjects
Details
- ISSN :
- 09485023 and 16102940
- Volume :
- 10
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Modeling
- Accession number :
- edsair.doi.dedup.....c5e8a83708382d4a15faeafddb202cb2