Complexes of CO2 with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions

Complexes of CO2 with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions

Ab initio MP2/aug’-cc-pVTZ calculations have been performed to investigate the complexes of CO2 with the azoles pyrrole, pyrazole, imidazole, 1,2,3- and 1,2,4-triazole, tetrazole and pentazole. Three types of complexes have been found on the CO2:azole potential surfaces. These include ten complexes...

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Bibliographic Details
Main Authors: Janet E. Del Bene, José Elguero, Ibon Alkorta
Format: Article
Language:English
Published: MDPI AG 2018-04-01
Series:Molecules
Subjects:
tetrel bond
hydrogen bond
carbon dioxide
azoles
IR spectra
spin-spin coupling constants
Online Access:http://www.mdpi.com/1420-3049/23/4/906

Internet

http://www.mdpi.com/1420-3049/23/4/906

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