TY - JOUR
T1 - DFT study of cucurbit[n]uril, n=5-10
AU - Pichierri, Fabio
N1 - Funding Information:
I thank the financial support of the COE program ‘Giant Molecules and Complex Systems’ of Tohoku University and JAERI (Kyoto) for a generous allotment of time on its ITBL computer system.
PY - 2006/6/15
Y1 - 2006/6/15
N2 - The molecular and electronic structures of six cucurbit[n]uril macrocycles, CB[n], with n=5-10, have been investigated with the aid of density functional theory. The calculations indicate that the macrocycles do possess Dnh symmetry. Furthermore, the computed HOMO-LUMO energy gap (∼6.6 eV), vertical ionization potential (∼7.6 eV), and negative vertical electron affinity indicate that these macrocycles are characterized by an exceptional thermodynamic stability.
AB - The molecular and electronic structures of six cucurbit[n]uril macrocycles, CB[n], with n=5-10, have been investigated with the aid of density functional theory. The calculations indicate that the macrocycles do possess Dnh symmetry. Furthermore, the computed HOMO-LUMO energy gap (∼6.6 eV), vertical ionization potential (∼7.6 eV), and negative vertical electron affinity indicate that these macrocycles are characterized by an exceptional thermodynamic stability.
KW - Cucurbituril
KW - DFT
KW - Quantum chemistry
UR - http://www.scopus.com/inward/record.url?scp=33744978134&partnerID=8YFLogxK
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U2 - 10.1016/j.theochem.2006.03.039
DO - 10.1016/j.theochem.2006.03.039
M3 - Article
AN - SCOPUS:33744978134
SN - 0166-1280
VL - 765
SP - 151
EP - 152
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -