Abstract
C–H⋯O interactions and their effect on nuclear magnetic shielding constants for differently coordinated oxygen atoms in NCH/H2O, I, and NCH/OCH2, II, complexes are analyzed for different intermolecular distances. The effects of electrostatic and charge transfer interactions on the C–H bond lengths and on the nuclear magnetic shielding constants of the nuclei directly involved in the C–H⋯O hydrogen bond, are discussed. Charge transfer effects are analyzed employing Natural Bond Orbitals. The intermolecular n→(C–H)* charge transfer interaction causes a slight lengthening of the corresponding C–H bond. The intermolecular charge transfer interaction in II yields an inhibition of the intramolecular n(p)→(C–H)* charge transfer in OCH2. A conspicuous difference between the electrostatic and total effects on the 17O magnetic shielding constant upon formation of the complex is found in I. Experimental data from the literature, supporting the obtained results, are discussed.
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.
