Yee, KA Han, KR Kim, CH Pyun, CH 2024-01-21T18:10:53Z 2024-01-21T18:10:53Z 2021-09-04 1997-07-31 1089-5639 https://pubs.kist.re.kr/handle/201004/143698 In contrast to many organic halogen complexes, the bromine and the iodine complexes of C-60 behave differently. Interaction of bromine with C-60 may be sufficiently strong to break the Br-Br bond, while iodine forms layered intercalation compound. Charge transfer (CT) in the interaction of C-60...X-2 (X=I, Br) system is investigated by EHT involving IMOD function. The calculation reproduces the observed experimental results and spectroscopic data. The direction of CT might be the consequence of structural effects of halogen docking. English AMER CHEMICAL SOC HOST-GUEST INTERACTIONS IODINE-DOPED C-60 RAMAN-SPECTRA C-13 NMR C60 Structural effects on the direction of charge transfer in C-60 center dot center dot center dot X-2 (X=I, Br) Article 10.1021/jp9702006 1 JOURNAL OF PHYSICAL CHEMISTRY A, v.101, no.31, pp.5692 - 5695 JOURNAL OF PHYSICAL CHEMISTRY A 101 31 5692 5695 scie scopus A1997XP10800014 2-s2.0-0031176625 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article HOST-GUEST INTERACTIONS IODINE-DOPED C-60 RAMAN-SPECTRA C-13 NMR C60 direction of charge transfer structural effects IOD IMOD charge transfer complex of C60 --- X2