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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 1, Number 3
March 20, 1980 

Determination of Reactivity by MO Theory (ⅩⅧ). An Intermolecular Perturbation Study of the Acid-Catalyzed Hydrolysis of Diformamide
Ikchoon Lee, Kiyul Yang
The Murrell-Fueno type of the intermolecular perturbation approach was applied to the acid-catalyzed hydrolysis of diformamide. The results show that: (1) the attack of a water molecule on the protonated carbonyl carbon is favored over that on the unprotonated carbonyl carbon; (2) the σ-approach model of water is preferred to the π-approach model; (3) the major contributing term to the total energy is the Coulomb energy, Eq, especially in the σ-approach, while the contribution of Ect (and Ek) increases moderately in the π-approach; (4) the reaction is a charge-controlled one, a hard-hard type in the language of the HSAB principle.
109 - 112
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