Abstract
The potential energy surfaces of furan⋯HCl, furan⋯ClF, thiophene⋯HCl, and thiophene⋯ClF complexes were extensively explored at the MP2/aug-cc-pVDZ level. QCISD(T)/aug-cc-pVDZ//MP2/aug-cc-pVDZ calculations were carried out to improve the energy estimates. Ab initio calculations confirm that, as demonstrated by recent experimental work, there are exceptions to the third Legon–Millen's rule for predicting angular geometries of hydrogen-bonded dimers. Besides electrostatic considerations, charge transfer contributions may play an important role in determining the experimentally observed geometry of the furan⋯ClF complex.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.