Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects
Δημιουργός/Συγγραφέας:	Petrusevich, Elizaveta F [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Ośmiałowski, Borys Jacquemin, Denis Luis, Josep M Zaleśny, Robert
Ημερομηνία:	2024-04-18
Γλώσσα:	Αγγλικά
DOI:	10.1039/d4cp01089b
Άλλο:	38634828
Περίληψη:	We synthesized a series of four parent aza-β-ketoiminate organoboron complexes and performed spectroscopic studies using both experimental and computational techniques. We studied how benzannulation influences the vibronic structure of the UV/Vis absorption bands with a focus on the bright lowest-energy π → π* electronic excitation. Theoretical simulations, accounting for inhomogeneous broadening effects using different embedding schemes, allowed gaining in-depth insights into the observed differences in band shapes induced by structural modifications. We observed huge variations in the distributions of vibronic transitions depending on the position of benzannulation. By and large, the harmonic approximation combined with the adiabatic hessian model delivers qualitatively correct band shapes for the one-photon absorption spectra, except in one case. We also assessed the importance of non-Condon effects (accounted for by the linear term in Herzberg-Teller expansion of the dipole moment) for S0 → S1 band shapes. It turned out that non-Condon contributions have no effect on the band shape in one-photon absorption spectra. In contrast, these effects significantly change the Franck-Condon band shapes of the two-photon absorption spectra. For one of the studied organoboron complexes we also performed a preliminary exploration of mechanical anharmonicity, resulting in an increase of the intensity of the 0-0 transition, which improves the agreement with the experimental data compared to the harmonic model.
Τίτλος πηγής δημοσίευσης:	Physical chemistry chemical physics : PCCP
Θεματική Κατηγορία:	[EL] Φασματοσκοπία[EN] Spectroscopy [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Electron density Organoboron complexes Vibronic Absorption spectroscopy
EU Grant identifier:	2018/30/E/ST4/00457 PID2022-140666NB-C22 2021SGR00623
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1039/D4CP01089B
Σημειώσεις:	R. Z. and E. F. P. thank the National Science Centre (Poland) for financial support (grant no. 2018/30/E/ST4/00457) and the Wroclaw Center for Networking and Supercomputing (Poland) for computational resources. J. M. L. acknowledges funding from Agencia Espan˜ola de Investigacio´n, ‘‘FEDER Una manera de hacer Europa’’ PID2022-140666NB-C22 and the Generalitat de Catalunya (JML) (2021SGR00623).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο