EventsThe 29th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-29-26899
This submission belongs to the session S4. Computational Chemistry of the event The 29th International Electronic Conference on Synthetic Organic Chemistry
Published date
13 Nov, 2025
Academic Editor
author-avatarJulio A. Seijas
Citation
Andreea Neacsu, Stela Minkovska, Valentin Alexiev, Viorel Chihaia, DFT simulation for properties determination of chelating spironaphthoxazine derivatives, in Proceedings of The 29th International Electronic Conference on Synthetic Organic Chemistry, 14 November–28 November 2025, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-29-26899
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DFT simulation for properties determination of chelating spironaphthoxazine derivatives

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Andreea Neacsu 1
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Stela Minkovska 2
Valentin Alexiev 2
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Viorel Chihaia 1
1. Institute of Physical Chemistry “Ilie Murgulescu” of the Romanian Academy, 202 Splaiul Independentei, 060021, Bucharest, Romania
2. Institute of Catalysis, Bulgarian Academy of Sciences, Acad. G. Bonchev St., Bldg.11, Sofia 1113, Bulgaria
Abstract
Keywords
DFT
Spironaphthoxazine
Photochrome
Spiro C-O bond
HOMO-LUMO analysis