Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes
Δημιουργός/Συγγραφέας:	Iglesias-Reguant, Alex [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Medved', Miroslav Ośmiałowski, Borys Zaleśny, Robert Luis, Josep M
Ημερομηνία:	2023-08-02
Γλώσσα:	Αγγλικά
DOI:	10.1039/d3cp02412a
Άλλο:	37466634
Περίληψη:	A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine⋯perfluorohaloarene complexes as examples. For all complexes, we find a strong linear correlation between the different terms of the interaction-induced changes of the IR band associated with an intermolecular halogen bond stretching mode and the corresponding terms of the interaction energy, which implies that the interaction components play similar roles in both properties. This is not true for other vibrational modes localized in one of the monomers studied here, for which the corresponding interaction-induced changes in IR bands may present a completely different decomposition than the interaction energy.
Τίτλος πηγής δημοσίευσης:	Physical chemistry chemical physics : PCCP
Τόμος/Κεφάλαιο:	25
Τεύχος:	30
Σελίδες:	20173–20177 |
Θεματική Κατηγορία:	[EL] Φασματοσκοπία[EN] Spectroscopy [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Infrared spectra Molecular complexes Halogen bonding Pyridineperfluorohaloarene complexes
EU Grant identifier:	2019/35/B/ST5/00656 PGC2018-098212-B-C22 2021SGR 00623 DIPC-INV003133
Όροι και προϋποθέσεις δικαιωμάτων:	Open Access Article. Published on 13 July 2023. Downloaded on 12/14/2023 9:05:07 AM. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1039/D3CP02412A
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο