0194798 - UOCHB-X 20030104 RIV DE eng J - Článek v odborném periodiku
Exner, Otto - Böhm, S.
Electrostatic calculation of the substituent effect: an efficient test on isolated molecules.
Chemistry - A European Journal. Roč. 9, č. 19 (2003), s. 4718-4723. ISSN 0947-6539. E-ISSN 1521-3765
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4055905
Klíčová slova: density functional calculations * dipole moment * inductive effects
Kód oboru RIV: CC - Organická chemie
Impakt faktor: 4.353, rok: 2003

Electrostatic calculations of the inductive effect were tested on model with a fixed distance of the substituents and defined position of their dipoles. The energies of 27 1,4-derivatives of bicyclo[2.2.2]octane were at the B3LYP/6-311 + G(d,p) level, all the electrostatic calculations yield energies that are too small, particularly for weak interaction.
Trvalý link: http://hdl.handle.net/11104/0090469