2,3-BISPHOSPHONOSUCCINIC ACID HEXAMETHYL ESTER [(CH3O)(2)(O)P-CH-COOCH3](2) - NMR-SPECTROSCOPIC STUDIES OF ABX AND [AM(3)R(3)X](2)+Z(6) SPIN SYSTEMS

Haegele, Gerhard and Dettmann, Joachim and Huben, Krzysztof and Jankowski, Stefan and Bálint, Erika and Keglevich, György (2014) 2,3-BISPHOSPHONOSUCCINIC ACID HEXAMETHYL ESTER [(CH3O)(2)(O)P-CH-COOCH3](2) - NMR-SPECTROSCOPIC STUDIES OF ABX AND [AM(3)R(3)X](2)+Z(6) SPIN SYSTEMS. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 189 (9). pp. 1315-1327. ISSN 1042-6507

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Abstract

Addition of dimethyl phosphite to the triple bond of dimethylacetylene-dicarboxylate by conventional routes or assisted by microwaves leads predominantly to the meso form of 2,3-bisphosphonosuccinic acid hexamethyl ester [(CH3O)(2)(O)P-CH-COOCH3](2). Molecular structure and dominant rotamer were deduced from multinuclear P-31{H-1}-, C-13{H-1}-, H-1-, H-1{P-31}-NMR studies on ABX and [AM(3)R(3)X](2)+Z(6) spin systems. Vicinal coupling constants (3)J(PP), (3)J(PH), and (3)J(HH) were used as stereochemically relevant parameters to deduce rotamer preferences via Karplus-type relationships.

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