Substituent Effects: A Computational Study on Stabilities of Cumulenes and Low Barrier Hydrogen Bonds
Description:
The effect of substituents on the stabilities of cumulenes-ketenes, allenes, diazomethanes and isocyanates and related systems-alkynes, nitriles and nitrile oxides is studied using the density functional theory (B3LYP, SVWN and BP86) and ab initio (HF, MP2) calculations at the 6-31G* basis set level. Using isodesmic reactions, correlation between stabilization energies of cumulenes and substituent group electronegativities (c BE) is established and the results from DFT and MP2 methods are compa…
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Date:
August 2000
Creator:
Kumar, Ganesh Angusamy
Partner:
UNT Libraries