FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: a combined experimental and theoretical study.
FT-IR and (1)H, (13)C, DEPT, HETCOR, COSY, and NOESY NMR spectra of 2-(1-cyclohexenyl)ethylamine (CyHEA) have been reported for the first time. The vibrational frequencies and (1)H, (13)C NMR chemical shifts of CyHEA (C(8)H(15)N) have been calculated by means of the Hartree-Fock (HF), Becke-Lee-Yang-Parr (BLYP) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31 G(d) and 6-31 G(d,p) basis sets, respectively. The comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for vibrational frequencies and predicting NMR properties.
Izgi
T
T
Department of Physics, Science Faculty, Anadolu University, Eskişehir, Turkey.
Alver
O
O
Parlak
C
C
Aytekin
M T
MT
Senyel
M
M
D003510:Cyclohexanes / Q000032:analysis / Q000737:chemistry*; D005021:Ethylamines / Q000032:analysis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008962:Models, Theoretical; D008968:Molecular Conformation; D011789:Quantum Theory; D013053:Spectrophotometry / Q000379:methods; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*
C524450:2-(1-cyclohexenyl)ethylamine; D003510:Cyclohexanes; D005021:Ethylamines