Premium
Theoretical calculations on C 30 H 12 bowl‐shaped hydrocarbons: NMR shielding constants, stability, and aromaticity
Author(s) -
Ferrer Santiago Melchor,
Molina Jose Molina
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199910)20:13<1412::aid-jcc8>3.0.co;2-f
Subject(s) - chemical shift , aromaticity , chemistry , computational chemistry , density functional theory , electromagnetic shielding , carbon 13 nmr , stability (learning theory) , chemical stability , molecule , stereochemistry , organic chemistry , physics , quantum mechanics , machine learning , computer science
Density Functional Theory (DFT) calculations at the B3LYP/6‐31G* level have been performed on four bowl‐shaped polyaromatic hydrocarbons of C 30 H 12 molecular formula ( 1 – 4 ) showing C 3 ( 1 ), C 2 v ( 2 and 4 ), and C 2 h ( 3 ) symmetries. The geometrical and electronic properties of the compounds studied have been analyzed to explain their relative stability. NMR chemical shifts parameters for the atoms and Nucleus Independent Chemical Shifts (NICSs) for the rings were calculated using the GIAO method. The 13 C and 1 H chemical shifts calculated are in very good agreement with the experimental data. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1412–1421, 1999