Τίτλος :	A 3-input AND molecular logic gate with enhanced fluorescence output: The key atom for the accurate prediction of the spectra
Δημιουργός/Ομιλητής :	Tzeliou, Christina Eleftheria [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ιδιότητα ομιλητή:	PhD Student National and Kapodistrian University of Athens. Division of Faculty of Chemistry Professor, Associate, National and Kapodistrian University of Athens. Faculty of Chemistry PhD. Collaborating Researcher NHRF
Εξειδίκευση τύπου :	Οπτική παρουσίαση
Ημερομηνία:	2022-03-17
Γλώσσα :	Αγγλικά
Περίληψη :	In this pre-publication poster presentation, we explore the photophysical properties of a 3-input AND molecular logic gate using DFT/TD-DFT calculations. We focus on the critical role of the piperazine group's N atom geometry, which lies between tetrahedral and planar. Small changes in the CNCC dihedral angle lead to significant shifts in absorption spectra. We also unravel the source of enhanced fluorescence in this molecular logic gate, suggesting that N atoms with intermediate geometries make excellent sensors and logic gates. Our theoretical results match experimental data remarkably well.
Όνομα εκδήλωσης:	1 st Symposium of Graduate Students of the Chemistry Department, National and Kapodistrian University of Athens
Ημ/νία έναρξης εκδήλωσης :	2022-03-17
Ημ/νία λήξης εκδήλωσης :	2022-03-18
Τόπος εκδήλωσης:	Department of Chemistry, University of Zografou
Θεματική κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Molecular Conformation Fluorescence Ethers Mathematical methods Solvents Molecular Structure
Έχει σχέση με:	https://conferences.uoa.gr/event/45/page/237-full-program 3-Input AND Molecular Logic Gate with Enhanced Fluorescence Output: The Key Atom for the Accurate Prediction of the Spectra
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο