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Energy‐Minimized Structures and Calculated and Experimental Isomer Distributions in the Hexaaminecobalt(III) system [Co(trap) 2 ] 3+ (trap = 1,2,3‐propanetriamine)
Author(s) -
Comba Peter,
Hambley Trevor W.,
Zipper Luc
Publication year - 1988
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19880710805
Subject(s) - chemistry , trap (plumbing) , analytical chemistry (journal) , spectroscopy , atomic physics , organic chemistry , physics , quantum mechanics , meteorology
The two isomers of [Co(trap) 2 ] 3+ ( meso ‐[Co(trap) 2 ] 3+ and rac ‐[Co(trap) 2 ] 3+ ; trap = 1,2,3‐propanetriamine) have been studied by strain‐energy minimization. The two isomers have been separated preparatively by fractional crystallization, and fully characterized by 13 C‐NMR and electronic spectroscopy, and microanalyses. The calculated isomer distribution ( rac/meso = 60%: 40%) is in good agreement with HPLC analysis of thermodynamic equilibrium mixtures at 298 K and 353 K ( rac/meso = 55% : 45%). These results are discussed in relation to the approach of calculating isomer distributions of hexaaminecobalt(III) systems by strain‐energy minimization neglecting the differences in environmental effects.