A ab Initio Molecular Orbital Study of Molecular Interactions between Formic Acid and Ammonia

概要

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A molecular orbital study of molecular interactions between formic acid and ammonia was performed using the ab initio LCAO-SCF-MO method. As primitive functions, the STO-3G basis set, in which valence properties are comparable to those of the STO set, was used. The interaction energies between NH_4^+ and HCOO^-, between NH_4^+ and HCOOH, between NH_3 and HCOO^-, and between NH_3 and HCOOH were calculated. For the NH_4^+-HCOO^- complex, the structure containing two hydrogen bonds and in which the C_<2v> axis of NH_4^+ coincides with that of HCOO^- was the most stable. For the complex NH_4^+-HCOOH, the structure in which the NH bond of NH_4^+ forms a hydrogen bond with the carbonyl oxygen was more stable. For the complex of NH_3 and HCOO^-, O of HCOO^- and the NH bond of NH_3 form a linear hydrogen bond as the most stable structure. For the NH_3-HCOOH complex, the structure in which the nitrogen lone pair of NH_3 forms a linear hydrogen bond with the OH bond of HCOOH was the most stable. Those four structures are discussed in connection with the interaction between lysine and glutamate (or aspartate), and the hydrolysis of esters, taking account of the interaction energies between HCOOH and H_2O and between HCOO- and H_2O, and the stabilities in vacuum and in nonpolar solvents.
公益社団法人日本薬学会の論文
1979-05-25