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Azam Shiri

Azam Shiri

Academic rank: Assistant Professor
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Education: PhD.
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Faculty: science
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Research

Title
Philicity of 1,3-diarylphosphole-2-ylidenes based on DFT method
Type
Presentation
Keywords
P-Heterocyclic carbenes, Electrophilic substitutions, Philicity, Density functional theory
Year
2019
Researchers Azam Shiri

Abstract

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.