C. Alemán, J. Puiggalí
May 31, 2001
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract A conformational study of 1,2-hydrazine dicarboxylic acid dimethyl ester using quantum mechanical methods is presented. Gas-phase calculations have been performed at the ab initio level including electron correlation effects. The effects of aqueous and carbon tetrachloride solvents have been evaluated using a self-consistent reaction-field. The main trends predicted for the –COO–NH–NH–COO– moiety have been compared with those previously obtained for the –CO–NH–NH–CO– moiety of the N , N ′-diacetylhydrazine, which were computed at the same levels of theory.