Simple amidinium carboxylates-an MO treatment of molecular geometry and electronic structure

…, S Böhm, S Smrčková, J Kuthan

Index: Krechl, Jiri; Boehm, Stanislav; Smrckova, Svatava; Kuthan, Josef Collection of Czechoslovak Chemical Communications, 1989 , vol. 54, # 3 p. 673 - 683

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Citation Number: 16

Abstract

Abstract Carboxylates of amidines (I, II), substituted guanidine (III) and iso (thio) ureas (IV, V) were prepared. Nonempirical quantum chemical treatment of the electronic structure of simple compounds IV, based on total molecular geometry optimization, their preparation and physico-chemical data are reported. Interaction between the two amidinium nitrogens and carboxylate oxygens is mediated by hydrogen bonds and alternation of charge distribution.