Dyn amic ۱H NMR and Theoretic al Study of Carbon -Carbon Double B ond Rotational En ergy Barrier in Sta ble Phosp horus Ylid e Drived from Trie thyl phosphate

The ۱H NMR sp ectrum of this compound exhibited dynamic effect that is attributed to restricted rotation around the carbon-car bon double bond. Activation and kinetic param eters including(...) and Ea were de termined in accord with dynamic ۱H NMR data. In additi on, theoretical studies were investigated using ab intio meth od at HF/۶-۳۱G(d,p) level of theory . Theoretical activatio n parameters including(...) and kinetic parameter involv ing Ea were recognized at ۲۹۸ K. They were in a good agr eement with the experim ental data.

کلیدواژه ها:

Dyna mic ۱H NM R ، HF/۶-۳۱G (d ، p) Level of Theory ، R otational Energy Barrie r