Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 47, Pages 25760-25764Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03997a
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Funding
- Center for Solar and Thermal Energy Conversion (CSTEC), an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DE-SC0000957]
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(PhSiO1.5)(8,10,12) cages are bulky, electron withdrawing like CF3; yet self-brominate (60 degrees C), favoring ortho substitution: PhT8 (approximate to 85%), PhT10 (approximate to 75%) and PhT12 (60%). First-principles calculations suggest bromination initiates when Br-2 is trapped'' via H-bonding to ortho-H's, followed by polarization via strong interactions with cage faces, possibly cage LUMOs.
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