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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73604320" target="_blank" >RIV/61989592:15310/20:73604320 - isvavai.cz</a>

Result on the web

<a href="https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06620a" target="_blank" >https://pubs.rsc.org/en/content/articlehtml/2020/cp/c9cp06620a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9cp06620a" target="_blank" >10.1039/c9cp06620a</a>

Result language

angličtina

Original language name

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

Original language 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 Delta alpha(el) and Delta gamma(el) was found to be very similar for the two types of bonding, despite the different nature of the binding. For Delta beta(el), 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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

22

Issue of the periodical within the volume

7

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

4225-4234

UT code for WoS article

000518624400049

EID of the result in the Scopus database

2-s2.0-85080107502