| Puckering angle in charged B-heterocyclic divalents: A computational DFT study |
| کد مقاله : 1243-PHYCHEM23 |
| نویسندگان |
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بابک گل زاده * گروه شیمی - دانشکده علوم - دانشگاه پیام نور - تهران - ایران |
| چکیده مقاله |
| The introduction of electron-withdrawing groups such as boryl substituents flanking the divalent center (Ë) produces Boron-Heterocyclic divalents (BHEs); a good model of pull–pull carbene story profiting from the ability of boron to stabilize a lone pair in an adjacent position. Every bent singlet structure for all studied species is more stable. The stability of the singlets with a puckered geometry (D1≅66°) is achieved via cross-ring hyperconjugative interactions. Here, we decide to add positive and negative charges to each singlet BHE species and see what happens for their puckering. |
| کلیدواژه ها |
| Boron heterocyclic divalents; BHE; puckering; singlet |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |