Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Δημιουργός/Συγγραφέας:	Medved', Miroslav Iglesias-Reguant, Alex [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Góra, Robert W. Luis, Josep M. Zaleśny, Robert
Εκδότης:	Royal Society of Chemistry
Ημερομηνία:	2020
Γλώσσα:	Αγγλικά
ISSN:	1463-9076 1463-9084
DOI:	10.1039/C9CP06620A
Περίληψη:	Following our study on hydrogen-bonded (HB) complexes [Phys. Chem. Chem. Phys., 2018, 20, 19841], the physical nature of interaction-induced (non)linear optical properties of another important class of molecular complexes, namely halogen-bonded (XB) systems, was analyzed in this study. The excess electronic and nuclear relaxation (hyper)polarizabilities of nine representative XB complexes covering a wide range of halogen-bond strengths were computed. The partitioning of the excess properties into individual interaction-energy components (electrostatic, exchange, induction, dispersion) was performed by using the variational-perturbational energy decomposition scheme at the MP2/aug-cc-pVTZ level of theory and further supported by calculations with the SCS-MP2 method. In the case of the electronic interaction-induced properties, the physical composition of Δαel and Δγel was found to be very similar for the two types of bonding, despite the different nature of the binding. For Δβel, the XB complexes exhibit a more systematic interplay of interaction-energy contributions compared to the HB systems studied in the previous work. Our analysis revealed that the patterns of interaction-energy contributions to the interaction-induced nuclear-relaxation contributions to the linear polarizability and the first hyperpolarizability are very similar. For both properties the exchange repulsion term is canceled out by the electrostatic and delocalization terms. The physical composition of these contributions is analogous to those observed for the HB complexes.
Τίτλος πηγής δημοσίευσης:	Physical Chemistry Chemical Physics
Τόμος/Κεφάλαιο:	22
Τεύχος:	7
Σελίδες:	4225-4234
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Molecular complexes Hydrogenbonded systems Nuclear relaxation Software Computational chemistry Optical properties Halogen bonding Electrostatic interactions Exchange Dispersions
Κάτοχος πνευματικών δικαιωμάτων:	Copyright © 2020 Royal Society of Chemistry
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP06620A
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://pubs.rsc.org/en/journals/journalissues/cp#!recentarticles&adv
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο