Tuning Optical Properties of Chalcone Derivatives: A Computational Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F19%3A73597495" target="_blank" >RIV/61989592:15310/19:73597495 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.8b08529" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpca.8b08529</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.8b08529" target="_blank" >10.1021/acs.jpca.8b08529</a>

Result language
angličtina
Original language name
Tuning Optical Properties of Chalcone Derivatives: A Computational Study
Original language description
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 pi-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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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