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- Title
Quantum chemical investigation of structural and thermodynamic peculiarities of the formation of cucurbit[ n]urils.
- Authors
Maslii, A.; Grishaeva, T.; Kuznetsov, A.; Bakovets, V.
- Abstract
Calculations of the structures of cucurbit[ n]urils ( n = 5–8) and estimations of thermodynamic parameters of their formation are carried out using a high-performance program package PRIRODA at the density functional theory level using the PBE functional and DZ basis set optimized for this functional. Based on the calculated Gibbs free energies of the reaction of CB[ n] formation, it is concluded that the CB[6] homolog slightly dominates among the other products of the synthesis.
- Subjects
DENSITY functionals; GIBBS' free energy; SURFACE energy; THERMODYNAMIC potentials; ENTHALPY; ENTROPY; QUANTUM chemistry
- Publication
Journal of Structural Chemistry, 2007, Vol 48, Issue 3, p552
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-007-0083-z