caa a22 4500 463239415 CHVBK 20180405153308.0 cr unu---uuuuu 170326e20070501xx s 000 0 eng 10.1007/s10947-007-0083-z doi (NATIONALLICENCE)springer-10.1007/s10947-007-0083-z Quantum chemical investigation of structural and thermodynamic peculiarities of the formation of cucurbit[ n ]urils [Elektronische Daten] [A. Maslii, T. Grishaeva, A. Kuznetsov, V. Bakovets] 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. Springer Science+Business Media, Inc., 2007 cucurbit[ n ]uril nationallicence cavitand nationallicence structure calculation nationallicence program package PRIRODA nationallicence Gibbs free energy nationallicence Maslii A. Kazan State Technological University, Russia aut Grishaeva T. Kazan State Technological University, Russia aut Kuznetsov A. Kazan State Technological University, Russia aut Bakovets V. A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Journal of Structural Chemistry Springer US 48/3(2007-05-01), 552-557 0022-4766 48:3<552 2007 48 10947 https://doi.org/10.1007/s10947-007-0083-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0083-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Maslii A. Kazan State Technological University, Russia aut NATIONALLICENCE 700 1- Grishaeva T. Kazan State Technological University, Russia aut NATIONALLICENCE 700 1- Kuznetsov A. Kazan State Technological University, Russia aut NATIONALLICENCE 700 1- Bakovets V. A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/3(2007-05-01), 552-557 0022-4766 48:3<552 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer