شماره ركورد كنفرانس :
5328
عنوان مقاله :
The effect of alkyl vs halogen side groups on the stability of Boron- Heterocyclic Carbenes: A computational DFT study
پديدآورندگان :
Golzadeha Babak Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran , Kazeri-shandiz Shima s.kazeri@yahoo.com Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran , Akbari Alireza Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran
كليدواژه :
Boron heterocyclic carbenes , BHC , singlet , triplet energy gap , side groups.
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
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.
