Electronic effects on di-substituted divalent five-membered ring carbene: Singlet-triplet energy gaps through DFT calculations

سال انتشار: 1389
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 334

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شناسه ملی سند علمی:

MIAUCHEMISTRY01_031

تاریخ نمایه سازی: 18 اسفند 1397

چکیده مقاله:

Divalent carbenes and their analogues are strongly reactive [1]. The cyclic completely conjugated species are important in the chemistry of divalent carbene intermediates [2]. Energy differences, ΔXS–t (X=E, H and G) (∆Xs-t=X(singlet)-X(triplet)) between singlet (s) and triplet (t) states were calculated at B3LYP/6-311++G**. In this research, the singlet-triplet gaps of di-substituted divalent five-membered ring X2-C4H2C (X = -NH2, -OH, -CH3, -F, -Cl, -Br, -H, -CF3, -NO2) was discussed. The DFT calculations show that the triplet state of X2-C4H2C was ground state with planar conformer respect to its corresponding nonplanar singlet state. Also, DFT calculations indicated that electron donating substituents increase stability of singlet state. However, electron widrawing substituents as well as halogen groups decrease stability of singlet state. The results were presented and will be discussed.

نویسندگان

E. Vessally

Islamic Azad University, Miyaneh Branch, Miyaneh, Iran

S. Abbaszadeh

Payame Noor University (PNU), Zanjan, Iran