4.6 Article

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

期刊

MOLECULES
卷 23, 期 4, 页码 -

出版社

MDPI
DOI: 10.3390/molecules23040906

关键词

tetrel bond; hydrogen bond; carbon dioxide; azoles; IR spectra; spin-spin coupling constants

资金

  1. Ministerio de Economia, Industria y Competitividad [CTQ2015-63997-C2-2-P]
  2. Comunidad Autonoma de Madrid, Fotocarbon [S2013/MIT2841]

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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 stabilized by tetrel bonds that have the azole molecule in the symmetry plane of the complex; seven tetrel-bonded complexes in which the CO2 molecule is perpendicular to the symmetry plane; and four hydrogen-bonded complexes. Eight of the planar complexes are stabilized by Nx center dot center dot center dot C tetrel bonds and by a secondary interaction involving an adjacent Ny-H bond and an O atom of CO2. The seven perpendicular CO2: azole complexes form between CO2 and two adjacent N atoms of the ring, both of which are electron-pair donors. In three of the four hydrogen-bonded complexes, the proton-donor Nz-H bond of the ring is bonded to two C-H bonds, thereby precluding the planar and perpendicular complexes. The fourth hydrogen-bonded complex forms with the strongest acid pentazole. Binding energies, charge-transfer energies and changes in CO2 stretching and bending frequencies upon complex formation provide consistent descriptions of these complexes. Coupling constants across tetrel bonds are negligibly small, but (2h)J(Ny-C) across Nz-H center dot center dot center dot C hydrogen bonds are larger and increase as the number of N atoms in the ring increases.

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