Data articleInfluence of Piperidine (cas 110-89-4) ring on stability and reactivity of piperine
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Add time:08/22/2019 Source:sciencedirect.com
The influence of Piperidine (cas 110-89-4) ring on chemical reactivity and stability of piperine (PPN) was elucidated using quantum chemistry calculations with Density Functional Theory at DFT/B3LYP/6-31G(d,p) level of theory. Conformational analysis and electronic properties for PPN were compared to piperic acid (PPA). Piperidine ring has displayed great influence on steric-electronic properties of PPN, especially among aromatic ring, carbonyl moiety and alkenes system, respectively. All s-trans conformers showed higher stability when compared to s-cis conformers. The lower GapL-H for PPA showed that it is more reactive than PPN, providing that PPN is more nucleophilic than PPA and PPA is more electrophilic than PPN. In conclusion, piperidine ring is related to the chemical stability of PPN, through steric and electronic properties.
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