Back to Search
Start Over
Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes
- Source :
- The Journal of Physical Chemistry Letters. 9:1627-1632
- Publication Year :
- 2018
- Publisher :
- American Chemical Society (ACS), 2018.
-
Abstract
- The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist-a local property of the molecular frame-and the writhe-a global parameter, which represents the bending of the molecular ring. In this work, we investigate a number of cyclic all-trans C40H40 annulenes with varying twisting numbers for a given linking number and their dications. The aromatic character is assessed by calculating ring-current strength susceptibilities using the gauge-including magnetically induced currents (GIMIC) method, which makes it possible to conduct a systematic study of the relation between the topology and aromaticity of twisted molecules. We found that the aromatic properties of the investigated Mobius twisted molecules are not only dependent on the linking number as previously suggested but also depend strongly on the partitioning of the linking number into the twist and writhe contributions.
- Subjects :
- 116 Chemical sciences
02 engineering and technology
COMPUTATION
010402 general chemistry
Ring (chemistry)
114 Physical sciences
01 natural sciences
Molecular physics
MOLECULES
symbols.namesake
CURRENT DENSITIES
PORPHYRINOIDS
Molecule
General Materials Science
Physics::Chemical Physics
Physical and Theoretical Chemistry
Twist
Topology (chemistry)
BASIS-SETS
Writhe
Physics
HUCKEL
Linking number
Aromaticity
WORKSTATION COMPUTERS
CORRELATION-ENERGY
Annulene
021001 nanoscience & nanotechnology
AROMATIC PATHWAYS
0104 chemical sciences
symbols
0210 nano-technology
APPROXIMATION
Subjects
Details
- ISSN :
- 19487185 and 00092614
- Volume :
- 9
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry Letters
- Accession number :
- edsair.doi.dedup.....6a8a0d6b03d6d4ed2d821ff727bdf4f0