The solvation structure of Li+ dissolved in formic acid. A nuclear magnetic relaxation study combined with LCGO‐MO‐SCF calculations

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Abstract
In connection with previous quantum chemical calculations the question arose whether in the solvation complex of Li+ in formic acid this cation is located between the CH hydrogen and the carbonyl oxygen or whether it is at the carboxyl oxygen on the CO axis. This question has been decided in the latter sense by 7Li magnetic relaxation time measurements. For the evaluation of the experimental data the information is needed whether in the solvation system the acid molecule exists in the H – H trans or cis form. LCGO‐MO‐SCF calculations show that the trans form is more stable. The experimental procedure is based on the isotopic substitution technique.

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