Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes-Reference-Cited by-同舟云学术

Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes

Published:2023 Issue:30 Volume:25 Page:20173-20177
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Iglesias-Reguant Alex¹²^ORCID,Reis Heribert³,Medved’ Miroslav⁴⁵^ORCID,Ośmiałowski Borys¹^ORCID,Zaleśny Robert⁶^ORCID,Luis Josep M.²^ORCID

Affiliation:

1. Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL-87100 Toruń, Poland

2. Institute of Computational Chemistry and Catalysis and Department of Chemistry, University of Girona, Campus de Montilivi, 17003, Girona, Catalonia, Spain

3. Institute of Chemical Biology, National Hellenic Research Foundation (NHRF), Vassileos Constantinou Ave 48th, 116 35 Athens, Greece

4. Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, SK-97400 Banská Bystrica, Slovak Republic

5. Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University in Olomouc, Šlechtitelu 27, 783 71 Olomouc, Czech Republic

6. Faculty of Chemistry, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland

Abstract

We report the pioneering analysis of IR intensity changes upon the formation of halogen-bonded complexes in terms of intermolecular interaction energy components.

Funder

Generalitat de Catalunya

Ministerio de Ciencia e Innovación

Donostia International Physics Center

Narodowym Centrum Nauki

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02412A

Reference39 articles.

1. Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O

2. On the calculation of bonding energies by the Hartree Fock Slater method

3. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation

4. A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3

5. Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer