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
تعداد صفحه
2
كليدواژه
P , Heterocyclic carbenes , Electrophilic substitutions , Philicity , Density functional theory
سال انتشار
1398
عنوان كنفرانس
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
لينک به اين مدرک