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J Phys Chem A. 2019 Jan 10;123(1):194-201. doi: 10.1021/acs.jpca.8b08529. Epub 2018 Dec 31.

Tuning Optical Properties of Chalcone Derivatives: A Computational Study.

Author information

1
Chemistry Department, College of Science , King Faisal Univzersity , Al Hufüf, 31982 Al-Ahsa , Saudi Arabia.
2
Aix Marseille University, CNRS , CINaM UMR 7325 , Campus de Luminy, 13007 Marseille , France.
3
INSERM U1248 IPPRITT , Univ. Limoges , 87032 Limoges , France.
4
RCPTM, Fac. Sciences , Palacký University , Šlechtitelů 27 , 78371 Olomouc , Czech Republic.

Abstract

The conformational feature of noncovalent complexes of two borondifluoride chalcone derivatives was assessed using DFT-D2. The corresponding optical properties were analyzed based on time-dependent density functional theory calculations. As already described in such complexes, the π-stacking interaction existing between both fragments allowed formation of a new absorption band corresponding to the S0 → S1 transition. However, this band appears very close to the most intense band corresponding the S0 → S2 transition.

PMID:
30565921
DOI:
10.1021/acs.jpca.8b08529

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