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Effect of the nature of mendiaxon−–X+ interactions (X+= Na+, Cu+, H+) and the hydrogen bonding on the ν(CO) behavior: theoretical and spectroscopic study

✍ Scribed by Ivelina Georgieva; Tzvetan Mihaylov; Günther Bauer; Natasha Trendafilova


Book ID
118429471
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
288 KB
Volume
300
Category
Article
ISSN
0301-0104

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Equilibrium structural parameters and dissociation energies of the bihalide ions, MXY-(M = H, Li, Na; X, Y = F, C1) have been calculated at the HF and post-HF (MPn) levels using 6-31 + G\* and 6-311 + G\* basis sets. All the species are predicted to be linear, and the calculated quantities are in go