Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2'-en-2'-amino-N-azatricyclo [3.2.1.0(2,4)] octane

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Abbas TeimouriHossein A Dabbagh

Abstract

The compound 4-N-bicyclo [2.2.1] hept-2'-en-2'-amino-N-azatricyclo [3.2.1.0(2,4)] octane (2) has been synthesized and characterized by elemental analysis, IR, UV-vis, mass and NMR. Density functional theory (DFT) and Hartree-Fock (HF) calculations have been carried out for the title compound by using the standard 6-31G* basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they complement each other. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT and ZINDO methods. The (13)C NMR and (1)H NMR of compound (2) have been calculated by means of Becke 3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G* basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated.

References

Sep 13, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Hossein A DabbaghRezvan Shiasi
Jun 8, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Hossein A DabbaghMaryam Shahraki

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Citations

Oct 8, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Hasan TanakOrhan Büyükgüngör

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