TY - JOUR
T1 - A quantum chemistry study on the structure and properties of a novel stable strained cyclophane
AU - Chen, Rong
AU - Zhang, Ke Chun
AU - Liu, Lei
AU - Guo, Qing Xiang
N1 - Funding Information:
The sudytwas supported by the NSFC.
PY - 2001
Y1 - 2001
N2 - Different levels of theoretical methods have been used to study a novel stable cyclophane 1,8-[1,8-naphthalenediylbis(4′,4-biphenyldiyl)]naphthalene. It was concluded that HF/3-21g* was the most efficient method for the system, which could well reproduce the experimental structure. In addition, HF/3-21g*//B3LYP/3-21g* calculations explained the experimental observation that the cyclophane was much easier to be oxidized to the corresponding radical cation than its related compound 1,8-bisphenyl-naphthalene. It was proposed that the more effective π-π and π-cation interactions in the radical cation of the cyclophane caused the above behavior.
AB - Different levels of theoretical methods have been used to study a novel stable cyclophane 1,8-[1,8-naphthalenediylbis(4′,4-biphenyldiyl)]naphthalene. It was concluded that HF/3-21g* was the most efficient method for the system, which could well reproduce the experimental structure. In addition, HF/3-21g*//B3LYP/3-21g* calculations explained the experimental observation that the cyclophane was much easier to be oxidized to the corresponding radical cation than its related compound 1,8-bisphenyl-naphthalene. It was proposed that the more effective π-π and π-cation interactions in the radical cation of the cyclophane caused the above behavior.
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U2 - 10.1163/156856701753536642
DO - 10.1163/156856701753536642
M3 - Article
AN - SCOPUS:0035731863
SN - 0922-6168
VL - 27
SP - 911
EP - 916
JO - Research on Chemical Intermediates
JF - Research on Chemical Intermediates
IS - 9
ER -