Title : Hydration and Ion-Pair Formation of NaNO3(aq): A Vibrational Spectroscopic and Density Functional Theory Study.

Pub. Date : 2021 Apr

PMID : 33393351






3 Functional Relationships(s)
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1 At concentrations > 2.5 mol/L direct contact between Na+ and NO3- was observed and accompanied by large band parameter changes.DFT calculations on NO3-(H2O)n (n=1-3) led to optimized geometries and vibrational frequencies which reproduced the measured ones within an accuracy of 1%. Water NBL1, DAN family BMP antagonist Homo sapiens
2 At concentrations > 2.5 mol/L direct contact between Na+ and NO3- was observed and accompanied by large band parameter changes.DFT calculations on NO3-(H2O)n (n=1-3) led to optimized geometries and vibrational frequencies which reproduced the measured ones within an accuracy of 1%. Water NBL1, DAN family BMP antagonist Homo sapiens
3 DFT calculations on hydrated Na+(OH2)n gas phase clusters provided realistic Na+-hydrate structures with n = 4 and 5 which resembled the measured frequency of I1/21 Na+-OH2 mode quite well.Quantitative Raman analysis employing the symmetric stretching band, I1/21(a1") NO3-, has been carried out down to concentrations as low as 5.56 A 10-6 mol/L. Water NBL1, DAN family BMP antagonist Homo sapiens