Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium
作者： Georgia M. A. Junqueira , William R. Rocha , Wagner B. De Almeida , He′lio F. Dos Santos
DOI: 10.1039/B103975J
关键词:
摘要: Ab initio methods were used in conjunction with Monte Carlo simulation to analyze the structure and spectroscopic properties of croconate ion gas phase aqueous solution. The infrared Raman spectra calculated band assignments made showing a good agreement experiment. electronic spectrum was solution, using a sequential Carlo/quantum mechanical approach, taking into account solvent counter effects. for free solution showed two transitions at 479 468 nm when first solvation shell is considered. These not sensitive additional molecules beyond shell. experimental only reproduced combined effects taken account. for cis-[Li2(C5O5)(H2O)21] complex 383 365 nm, observations 372 351 nm. results strongly suggest that order reproduce oxocarbons we must take ions. A new proposal interaction Li+ anion based on theoretical spectra, also discussed.
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