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Quantum State Preparation Representation Quantum Chemistry

FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: a combined experimental and theoretical study.

PubMed

Authors: Izgi T, Alver O, Parlak C, Aytekin MT, Senyel M

Year

2007

Paper ID

12660

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

100

Citations

N/A

Abstract

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.

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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.

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References & Citation Signals

[1] DOI https://doi.org/10.1016/j.saa.2006.10.050 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/17188562/

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