Intramolecular Hydrogen Bonds and Conformational Properties of Benzylamine

Intramolecular Hydrogen Bonds and Conformational Properties of Benzylamine

Low potential energy barriers means benzylamine exists in different conformational forms that can easily interconvert; one such form is shown in the picture where τ1=140–320° and τ2=60°. The conformational properties of benzylamine and the low energy vibrational modes are determined by nonbonding in...

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Veröffentlicht in:Chemphyschem 2001-03, Vol.2 (3), p.172-177
Hauptverfasser: Melandri, Sonia, Maris, Assimo, Favero, Paolo G., Caminati, Walther
Format: Artikel
Sprache:eng
Schlagworte:
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
conformation analysis
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
hydrogen bonds
molecular dynamics
Physics
rotational spectroscopy
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Zusammenfassung:Low potential energy barriers means benzylamine exists in different conformational forms that can easily interconvert; one such form is shown in the picture where τ1=140–320° and τ2=60°. The conformational properties of benzylamine and the low energy vibrational modes are determined by nonbonding interactions (C−H⋅⋅⋅N and N−H⋅⋅⋅π intramolecular hydrogen bonds) as is demonstrated by a combination of high resolution spectroscopic data and high level quantum chemical calculations.
ISSN:1439-4235
1439-7641
DOI:10.1002/1439-7641(20010316)2:3<172::AID-CPHC172>3.0.CO;2-V