شماره ركورد كنفرانس :
4865
عنوان مقاله :
Philicity of 1,3-diarylphosphole-2-ylidenes based on DFT method
پديدآورندگان :
Akhondia S s.akhondi1370@gmail.com Malayer University , Shiria A amshiri@gmail.com Malayer University
كليدواژه :
P , Heterocyclic carbenes , Electrophilic substitutions , Philicity , Density functional theory
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
Substitution effects on reactivity and philicity of 1,3-diarylphosphole-2-ylidenes was assessed using the following calculations: global electrophilicity (ω) and nucleophilicity (N) for philicity with the Gaussian 09 package using density functional theory (DFT) at B3LYP/6-311++G** level. Calculations showed that P-Heterocyclic carbene with NH2 group at para position of aryl substituent, had the highest nucleophilicity.
