| The effect of alkyl vs halogen side groups on the stability of Boron-Heterocyclic Carbenes: A computational DFT study |
| کد مقاله : 1226-PHYCHEM23 |
| نویسندگان |
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شیما کازری شاندیز *1، بابک گل زاده2، علیرضا اکبری3 1دانشگاه پیام نور واحد مشهد گروه شیمی 2گروه شیمی - دانشکده علوم - دانشگاه پیام نور - تهران - ایران 3دانشگاه پیام نور |
| چکیده مقاله |
| The Boron-Heterocyclic Carbenes (BHCs) are divalent five-membered species in which two electron-deficient boron atoms flank the divalent carbon atom. The side groups attached to boron atoms have important role on their stability via singlet-triplet energy gap (∆Et-s). In this study the stability of X2BHCs bearing three alkyl groups (X= Me, iPr, tBu) is compared to those with halogen (X= F, Cl, Br) side groups. Results show greater ∆Et-s for X2BHCs with X= Me, iPr, tBu. All structures are bent (puckered). M06/def2-tzvp level of theory is applied for this purpose. All calculations are carried out using Guassian 09 program package. |
| کلیدواژه ها |
| Boron heterocyclic carbenes; BHC; singlet-triplet energy gap; side groups. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |