Hy brid density functional theor y study and nuclear magnetic resonance a nalysis of the decom position reaction of but-۳-en-۱-ol and its analogs containingS and Se

The aromatic character of th e ground and transition state structures of che mical comp ounds may affect the corresponding reaction barrier heig hts. In order to estimate the aromatic charac ters of che mical compounds, we may use nuc leus-independent chemical shift (N ICS) values .۱,۲ In this work, we have calculated the thermal decompo sition reacti on barrier h eights of but-۳-en-۱-ol (۱) and its a nalogs containing S (۲) and Se (۳) to their corresponding alkene comp ounds by me ans of hybrid density f unctional th eory based method (B۳L YP/۶-۳۱۱+G**), natural bond orbital (NBO) an d nuclear magnetic reso nance (NMR) interpreta tions.۳,۴

کلیدواژه ها:

NICS ، NBO ، but-۳-en-۱-ol