Prediction of complexes of uranyl and organic substances by molecular orbital calculation
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Structure of UO22+ complexes with salicylic acid was optimized by using molecular orbital calculation (ab initio method). The bond distances between U and O atoms (Oeq) of carboxyl group and phenyl group in salicylic acid were evaluated and compared with those measured experimentally by Denecke et al . The calculated distance relatively agrees with the experimental one. The frontier electron densities in the complexes were also calculated. Strong localization of frontier electron density in the complexes was not observed, suggesting that the complexes are subject to only weak interactions with rocks, minerals and other compounds in the geosphere.
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