Abstract
AbstractMP2/6‐31 + g (d) calculations were performed verifying the existences of blue‐shifting X ‐ C C ‐ CF2 ‐ HḋOH2 hydrogen bonds. Detailed analyses revealed that the interaction energy and donor‐acceptor distance had good correlations with the substituent Hammett constants. However, the extent of C‐H bond contraction and the blue shift of the C‐H stretching vibration did not show any good correlation with the traditional substituent constants, indicating that certain more complicated mechanisms might be involved in the present systems. Nevertheless, it was found that highly electron‐withdrawing substituents were not favorable to the C‐H bond contraction, and it was suggested that the attractive interaction between water and the carbon of ‐ CF2H probably played an important role in the blue shift.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
