Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 12, Pages 3935-3943Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct2005424
Keywords
-
Funding
- Spanish Direccion General de Investigacion Cientifica y Tecnica (DGYCIT) [CTQ2008-06536/BQU]
- Generalitat de Catalunya [2009SGR01472]
- Research Executive Agency [PERG05-GA-2009-249310]
Ask authors/readers for more resources
Recently, much attention has been focused on the design and synthesis of molecules with aromatic Mobius topology. One of the most promising applications is the manufacture of Huckel-to-Mobius topological optical switches with high nonlinear optical properties. In this work, we evaluate the electronic and vibrational contributions to static and dynamic nonlinear optical properties of the C-S Huckel and C-2 Mobius topologies synthesized by Herges and co-workers (Ajarni, D. et al. Nature 2003, 426, 819). Calculations are performed at the HF, B3LYP, BHandHLYP, BMK, M052X, CAM-B3LYP, and MP2 levels with the 6-31+G(d) basis set. Our results conclude that the BHandHLYP, M052X, and CAM-B3LYP methods correctly reproduce the X-ray crystal structure and provide similar nonlinear optical properties.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available