| Literature DB >> 27114364 |
Nguyen Minh Thong1,2, Thi Chinh Ngo3, Duy Quang Dao3, Tran Duong4, Quoc Tri Tran5, Pham Cam Nam6.
Abstract
Two-layer ONIOM method at the ONIOM(B3LYP/6-31G(d):PM6) level of theory was applied to study the cycloaddition reaction of α-chlorocarbanions (CR2Cl(─), where R is H, Cl, CH3 CN, and NO2) and fullerene. The results show that the reaction pathways depend on the electron withdrawing functional groups or the electron donating functional groups contained in the α-chlorocarbanions. The energy profile analysis reveals that functionalization of fullerene by CCl3 (─), C(CH3)2Cl(─), and CH2Cl(─) is more favorable than by C(CN)2Cl(─) and C(NO2)2Cl(─) in terms of the thermodynamic point of view.Entities:
Keywords: Bingel reaction; Fukui function; Fullerene; Mulliken charge; Natural bond orbital; ONIOM; α-chlorocarbanions
Year: 2016 PMID： 27114364 DOI： 10.1007/s00894-016-2981-5
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810