TITLE

Quadrupole coupling constants in linear (HCN)n clusters: Theoretical and experimental evidence for cooperativity effects in C–H···N hydrogen bonding

AUTHOR(S)
King, B. F.; Farrar, T. C.; Weinhold, F.
PUB. DATE
July 1995
SOURCE
Journal of Chemical Physics;7/1/1995, Vol. 103 Issue 1, p348
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Ab initio quadrupole coupling constants χ(D), χ(14N) for deuterium and nitrogen nuclei are obtained for the sequence of linear (HCN)n clusters (up to n=6) at the RHF/6-31+G* level, complementing previous studies of n-dependent ‘‘cooperative’’ effects in these C–H...N hydrogen-bonded species. For the dimer and trimer, the theoretical values are compared with experimental equilibrium values of Gutowsky and co-workers and found to successfully reproduce both the magnitudes and patterns of measured shifts. For larger (HCN)n clusters, the n-dependent trends in χ(D), χ(14N) appear to be correlated with cooperativity effects found previously (binding energies, geometrical parameters, dipole moments, ir frequencies and intensities). This suggests that quadrupole coupling measurements can provide a useful probe of cooperative H-bonding phenomena in gaseous and condensed media. © 1995 American Institute of Physics.
ACCESSION #
7616737

 

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