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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2018-04-01
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Series: | Molecules |
Subjects: | |
Online Access: | http://www.mdpi.com/1420-3049/23/4/906 |