TY  - JOUR
AU  - Meier, R. J.
AU  - Koglin, E.
TI  - On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group : benzaldehyde and N-methylbenzamide
JO  - Chemical physics letters
VL  - 353
SN  - 0009-2614
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - PreJuSER-411
SP  - 239 - 243
PY  - 2002
N1  - Record converted from VDB: 12.11.2012
AB  - The rotational barrier in benzaldehyde was evaluated using DFT methods and CCSD. Compared to experimental values, the calculated values are typically a factor 2 too high. Evidence is provided this also applies to N-methylbenzamide. The results once more suggest that molecules comprising a benzene ring with a pi-conjugated substituent form a special problem with respect to calculation of the rotational barrier around the C(sp2)-C(aryl) bond. It must be concluded that current DFT functionals cannot properly handle such barriers. Conversely, successfully describing these rotational barriers may be an appropriate and stringent test for new functionals. (C) 2002 Published by Elsevier Science B.V.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000174012800008
DO  - DOI:10.1016/S0009-2614(02)00032-5
UR  - https://juser.fz-juelich.de/record/411
ER  -