title: Dynamic ¹H NMR studies of hindered internal rotations in the synthesized particular phosphorus ylide: experimental and theoretical approaches.
abstract: Dynamic (1)H NMR measurements were performed within the synthesized particular phosphorus ylide involving 4-formylphenyl phenylcarbamate. Four rotational process and thereby parameters were targeted for rotation around the CC, C-C, HCNC and OCNC bonds. The Gibbs free activation energy in CDCl3, ΔG(≠)exp, was found to be 64 ± 2, 50 ± 2, 41 ± 2 and 63 ± 2, respectively. These findings were compared with related ab initio and DFT results on simulated situation. Theoretical methods tested, were comparable to the present D (1)H NMR data.
authors: Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan, Iran. Electronic address: smhabibi@chem.usb.ac.ir.
authors: Sayyed Mostafa
authors: SM
authors: Habibi-Khorassani
authors: Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan, Iran.
authors: Mehdi
authors: M
authors: Shahraki
authors: Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan, Iran.
authors: Malek Taher
authors: MT
authors: Maghsoodlou
authors: Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan, Iran.
authors: Susan
authors: S
authors: Erfani
mesh_terms: D007536:Isomerism; D008962:Models, Theoretical; D010758:Phosphorus / Q000737:chemistry*; D066244:Proton Magnetic Resonance Spectroscopy; D012399:Rotation; D013816:Thermodynamics
chemical_list: D010758:Phosphorus
keywords: Ab initio; D (1)H NMR; DFT; Rotational barrier; Ylide