Maximizing the solar energy storage of the four substituted norbornadiene-quadricyclane system: DFT calculations
- Authors: Vessally E.1, Aryana S.1
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Affiliations:
- Laboratory of Theoretical Organic Chemistry, Department of Chemistry
- Issue: Vol 90, No 1 (2016)
- Pages: 136-143
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/167601
- DOI: https://doi.org/10.1134/S003602441601009X
- ID: 167601
Cite item
Abstract
The purpose of this research is to study the solar energy storage in norbornadiene (1)/quadricyclane (2) system by four direct attachments of substituents at two carbon atoms on both sides of the double bonds C2=C3 and C5=C6 in 1X and 2X; calculating the relative energies at B3LYP/6-311++G** level of theory. The solar energy storage of four electron donating substituents, (push-push effect), X (X =–NH2,–OH) and four electron withdrawing substituents, (pull-pull effect) X (X =–CO2H,–CONH2,–NO2 and CN) were examined. The solar absorption bands were calculated for 1X. The DFT calculations reveal that the bands were shifted to the visible spectrum region when the electron withdrawing substituents were used rather than the electron donating substituents.
About the authors
Esmail Vessally
Laboratory of Theoretical Organic Chemistry, Department of Chemistry
Author for correspondence.
Email: vessally@yahoo.com
Iran, Islamic Republic of, Tehran
Soma Aryana
Laboratory of Theoretical Organic Chemistry, Department of Chemistry
Email: vessally@yahoo.com
Iran, Islamic Republic of, Tehran