Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations.
Chemphyschem
; 17(8): 1154-8, 2016 Apr 18.
Article
in En
| MEDLINE
| ID: mdl-26812549
ABSTRACT
An isolated, gas-phase dimer of imidazole is generated through laser vaporisation of a solid rod containing a 11 mixture of imidazole and copper in the presence of an argon buffer gas undergoing supersonic expansion. The complex is characterised through broadband rotational spectroscopy and is shown to have a twisted, hydrogen-bonded geometry. Calculations at the CCSD(T)(F12*)/cc-pVDZ-F12 level of theory confirm this to be the lowest-energy conformer of the imidazole dimer. The distance between the respective centres of mass of the imidazole monomer subunits is determined to be 5.2751(1)â
Å, and the twist angle γ describing rotation of one monomer with respect to the other about a line connecting the centres of mass of the monomers is determined to be 87.9(4)°. Four out of six intermolecular parameters in the model geometry are precisely determined from the experimental rotational constants and are consistent with results calculated ab initio.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Chemphyschem
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2016
Type:
Article
Affiliation country:
United kingdom