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Hydrogen Bonded and Non-Hydrogen Bonded vdWs (van der Waals) Clusters: Comparison Between Clusters of Pyrazine, Pyrimidine and Benzene with Various Solvents.
COLORADO STATE UNIV FORT COLLINS DEPT OF CHEMISTRY
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Solute-solvent clusters of pyrazine, pyrimidine and benzene solutes and CnH2n2 n1, 2, NH3 and H20 solvents are studied by the techniques of supersonic molecular jet spectroscopy and two-color time of flight mass spectroscopy 2-color TOFMS. Spectral shifts, van der Waals vdW modes, dissociation energies, and vdW mode-solute mode vibronic couplings are characterized for most of the observed clusters. Based on these data and previous results for hydrocarbon systems, cluster geometries can be suggested. Lennard-Jones potential 6-12-1 calculations are also performed for these clusters and in all instances for which comparisons can be readily made, calculated and experimentally estimated geometries and binding energies agree completely. Clusters of N-heterocyclic solutes and H20 are not observed experimentally. Systematic and trends among the clusters reported herein and those previously reported are discussed and analyzed.
APPROVED FOR PUBLIC RELEASE