عنوان
Substituent effects on thermodynamic parameters of new plumbylenes at DFT
نویسنده (گان)
Mohebi,Nazanin;Kassaee,Mohammad zaman
چکیده مقاله
Plumbylenes are the heaviest members of group 14 of divalents whose discovery and characterizations are of great significance [1, 2]. Here, fifty novel plumbylenes are introduced and characterized. A comparison is made between novel acyclic, cyclic-saturated and cyclic-unsaturated diaminoplumbylenes, at DFT B3LYP/6-311++G** level. Study Substituent effects (R) on thermodynamic parameters of new plumbylenes are showed, the nucleophilicity index (N) of all types our structure appear to be inversely proportional to Singlet-triplet energy gaps (ΔΕS-T), and band gap (∆E HOMO-LUMO). Our singlet state plumbylenes appear to be more stable than their corresponding triplet states. R effects on N of normal and abnormal plumbylenes for every normal acyclic plumbylenes appears more nucleophile than its corresponding abnormal isomer for steric and electronic substituent (R = NH2, OH, SH, CN, NO2, Ph, i-Pro, t-Bu, and Ad). Every abnormal cyclic saturated and cyclic unsaturated turns out more nucleophile than its corresponding normal isomer for R= CN, NO2, Ph, i-Pro, t-Bu, and Ad, while every normal cyclic saturated and cyclic unsaturated turns out more nucleophile than its corresponding abnormal for R= NH2, OH, SH. For all of types our normal plumbylenes, the maximum value of nucleophilicity is related to Function of R = NH2 > Ph > i-Pro > t-Bu > Ad.

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