Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

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 el...

Full description

Bibliographic Details
Authors: Medved, Miroslav, Iglesias Reguant, Alejandro, Reis, Heribert, Góra, Robert W., Luis Luis, Josep Maria, Zaleśny, Robert
Format: article
Status:Versión aceptada para publicación
Publication Date:2020
Country:España
Institution:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repository:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/17983
Online Access:http://hdl.handle.net/10256/17983
Access Level:Open access
Keyword:Polarització (Física nuclear)
Polarization (Nuclear physics)
Fisicoquímica
Chemistry, Physical and theoretical
id ES_366b2c655f006c65054ad7ca626571ec
oai_identifier_str oai:recercat.cat:10256/17983
network_acronym_str ES
network_name_str España
repository_id_str
spelling Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systemsMedved, MiroslavIglesias Reguant, AlejandroReis, HeribertGóra, Robert W.Luis Luis, Josep MariaZaleśny, RobertPolarització (Física nuclear)Polarization (Nuclear physics)FisicoquímicaChemistry, Physical and theoreticalFollowing 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 complexesJ. M. L. is grateful for financial support from the Spanish MICIN PGC2018-098212-B-C22 and the Catalan DIUE 2017SGR39Royal Society of Chemistry (RSC)Agencia Estatal de Investigacióninfo2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/17983http://hdl.handle.net/10256/17983© Physical Chemistry Chemical Physics, 2020, vol. 22, núm. 7, p. 4225-4234Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/C9CP06620Ainfo:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/eissn/1463-9084info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/179832026-05-29T05:05:01Z
dc.title.none.fl_str_mv Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
title Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
spellingShingle Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Medved, Miroslav
Polarització (Física nuclear)
Polarization (Nuclear physics)
Fisicoquímica
Chemistry, Physical and theoretical
title_short Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
title_full Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
title_fullStr Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
title_full_unstemmed Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
title_sort Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
dc.creator.none.fl_str_mv Medved, Miroslav
Iglesias Reguant, Alejandro
Reis, Heribert
Góra, Robert W.
Luis Luis, Josep Maria
Zaleśny, Robert
author Medved, Miroslav
author_facet Medved, Miroslav
Iglesias Reguant, Alejandro
Reis, Heribert
Góra, Robert W.
Luis Luis, Josep Maria
Zaleśny, Robert
author_role author
author2 Iglesias Reguant, Alejandro
Reis, Heribert
Góra, Robert W.
Luis Luis, Josep Maria
Zaleśny, Robert
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación
dc.subject.none.fl_str_mv Polarització (Física nuclear)
Polarization (Nuclear physics)
Fisicoquímica
Chemistry, Physical and theoretical
topic Polarització (Física nuclear)
Polarization (Nuclear physics)
Fisicoquímica
Chemistry, Physical and theoretical
description 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
publishDate 2020
dc.date.none.fl_str_mv 2020
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/17983
http://hdl.handle.net/10256/17983
url http://hdl.handle.net/10256/17983
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C9CP06620A
info:eu-repo/semantics/altIdentifier/issn/1463-9076
info:eu-repo/semantics/altIdentifier/eissn/1463-9084
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
dc.source.none.fl_str_mv © Physical Chemistry Chemical Physics, 2020, vol. 22, núm. 7, p. 4225-4234
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869405957114560512
score 15.81155

Similar Items