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

…, S Böhm, S Smrčková, J Kuthan

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

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被引用次数: 16

摘要

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.