engleski

Semiemphirical Study of Intramolecular Hydrogen-bond in 6-Hydroxy-2-formylfulvene and 9-Hydroxyphenalone

It is shown that semiempiricač MINDO/3, MNDO and AM1 methods are very useful in discussing intramolecular hydrogen bonding in sizeable systems. The present results indicate that intramolecular H-bonds in 6-hydroxy-2-fromylfulvene and 9-hydroxyphenalenone are asymmetric, in full accordance withs ESCA observations and DQCC measurements. The former molecule should exhibit a stronger H-bond. On the other hand, the barrier height for proton tunnelling is higher in the latter compound. Relative stabilities of various species are interpreted by employing the energy partitioning technique.

energy partitioning; hydrogen bonding; semiempirical calculations; MNDO; AM1; MINDO/3

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