Abstract
Ab initio calculations at the post Hartree–Fock level (MP2) have been used for a complete study of molecular structures of all possible conformations of 4-amino-3-penten-2-one (APO) to obtain the order of stability and relative hydrogen bond strength in four of the conformers. The comparison of energies for different species indicates that non-H bonded ketoenamine conformers are about 47kJ/mol more stable than non-H bonded enolimine conformers. The stability of ketoenamine over enolimine reduces to 23.6kJ/mol for the H-bonded ketoenamine/enolimine pair due to the stronger H-bond in enolimine conformers. The contribution of resonance to the stability of hydrogen bonding in ketoenamine is estimated to be around 16kJ/mol.
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.
