Current time in Korea 23:51 Apr 23 (Tue) Year 2024 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 2
BKCSDE 31(2)
February 20, 2010 
 
Title
 Structure and Energetics of (C60)22+ Conformers: Quantum Chemical Studies
Author
 Changhoon Lee, Sung Soo Park, Wang Ro Lee*, Kee Hag Lee*
Keywords
 Ab initio quantum chemical methods, Fullerenes dimer dication, Conformer
Abstract
 The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)22+ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.
Page
 457 - 460
Full Text
 PDF / Supporting Information

How to access to the WOL for The Bulletin of the Korean Chemical Society ?

The Bulletin of the Korean Chemical Society will be co-published with Wiley-VCH from 2015 towards. The online version of the Journal will thus be available on Wiley Online Library, Wiley(-VCH)'s global online platform.

KCS members can get a free online access to the Bulletin of the Korean Chemical Society in WOL.

Close