This work provides a detailed multi‐component analysis of aromaticity in monosubstituted (X = CH3, C, C, NH2, NH−, NH+, OH, O−, and O+) and
The photophysical properties of a series of recently synthesized single benzene fluorophores were investigated using ensemble density functional theory calculations. The energetic stability of the ground and excited state species were counterposed against the aromaticity index derived from local vibrational modes. It was found that the large Stokes shift of the fluorophores (up to
- Award ID(s):
- 2102461
- NSF-PAR ID:
- 10499018
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Journal of Computational Chemistry
- Volume:
- 45
- Issue:
- 13
- ISSN:
- 0192-8651
- Format(s):
- Medium: X Size: p. 1033-1045
- Size(s):
- p. 1033-1045
- Sponsoring Org:
- National Science Foundation
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