title: 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.
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.
authors: Payame Noor University (PNU), Isfahan, Iran. a_teimouri@alumni.iut.ac.ir
authors: Abbas
authors: A
authors: Teimouri
authors: Mohammad
authors: M
authors: Emami
authors: Alireza Najafi
authors: AN
authors: Chermahini
authors: Hossein A
authors: HA
authors: Dabbagh
mesh_terms: D000042:Absorption; D001952:Bridged-Ring Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D034242:Cyclooctanes / Q000138:chemical synthesis* / Q000737:chemistry; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D008958:Models, Molecular; D015394:Molecular Structure; D009795:Octanes / Q000138:chemical synthesis* / Q000737:chemistry; D011789:Quantum Theory; D013053:Spectrophotometry; D013057:Spectrum Analysis; D014732:Vibration
chemical_list: C538875:(2.2.1) hept-2'-en-2'-amino-N-azatricyclo (3.2.1.0(2,4)) octane; D001952:Bridged-Ring Compounds; D034242:Cyclooctanes; D009795:Octanes