| dc.creator |
TOKATLI, Ahmet |
|
| dc.creator |
AKYÜREKLİ, Salih |
|
| dc.date |
2013-03-31T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T10:32:38Z |
|
| dc.date.available |
2020-10-06T10:32:38Z |
|
| dc.identifier |
75fe3dc6-9819-4af4-a599-c5a8c95af630 |
|
| dc.identifier |
10.1007/s11224-012-0097-9 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/75fe3dc6-9819-4af4-a599-c5a8c95af630/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/63694 |
|
| dc.description |
Geometric structures for all the possible isomers of fluorinated pyridines were optimized at the B3LYP/6-311++G(d,p) level of theory. Aromaticities of the considered molecules were investigated using different indices included geometry-based (HOMA and Bird [I (6)]), magnetism-based (NICS(1) and diamagnetic susceptibility anisotropy [Delta chi]), pi- and sigma-electron count-based (pEDA, sEDA), and recently introduced electronic-based (electric field gradient [EFG(0), EFG(0.5)] and Shannon aromaticity) indices. Moreover, we used also HOMO-LUMO gap, atomization energy (D (0)), and interaction energy for fluorinated pyridine complexes by water molecule as global descriptors, and the EFG values (EFG(C-F)(0)) on the middle points of C-F bonds and sigma-electron population (N (sigma)) of nitrogen atom as local descriptors. All studied indices except HOMA and EFG(0.5) are well correlated to each other and to global and local descriptors. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Aromatic character of fluorinated pyridines |
|
| dc.type |
info:eu-repo/semantics/article |
|