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Infrared spectroscopy for formamide (FA) solutions of Ca(ClO_4)_2 shows that both CN stretch (νCN) and CO stretch (νCO) bands of FA undergo upshifts in the presence of Ca^<2+>+. Modeling of Ca^<2+>+ i...n FA solutions is accomplished by quantum chemical calculations for Ca^<2+>+(FA)_n (n = 1–8) complexes with Polarizable Continuum Model (PCM). The calculations indicate that bidentate Ca^<2+>+(FA)_4 complexes are not consistent with the observed upshift of the νCN band, although a bidentate coordination of four FA molecules via both O and N atoms was assumed in a previous study of the same system. The experimental results are reasonably reproduced by adopting Ca^<2+>+(FA)_7 and Ca^<2+>+(FA)_8 complexes with a monodentate coordination of all FA molecules via the O atom. A strong coupling among the CO oscillators is shown to be responsible for the upshifts of the νCO modes despite the O atom coordination.続きを見る
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Mendeley出力
7174345