Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules
1.
SYSNO ASEP
0100789
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules
Title
Predikace molekulárního dipólového momentu z vazebných momentů: test metody pomocí DFT výpočtů na izolovaných molekulách
Author(s)
Böhm, S. (CZ) Exner, Otto (UOCHB-X)
Source Title
Physical Chemistry Chemical Physics. - : Royal Society of Chemistry
- ISSN 1463-9076
Roč. 6, - (2004), s. 510-514
Number of pages
5 s.
Language
eng - English
Country
GB - United Kingdom
Keywords
DFT calculations
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ
AV0Z4055905 - UOCHB-X
Annotation
The principle of vector addition of bond moments has been checked on the calculated moments of 1,4-derivatives of bicyclo[2.2.2]octane at the level B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). In the case of the unsymmetrical groups the additive values are too great since the moment does not like exactly in the bond. Nevertheless, the principle can be used when an empirical group moment is used
