TY - JOUR
T1 - Structure of concentrated HCl solutions
AU - Agmon, Noam
PY - 1998/1/1
Y1 - 1998/1/1
N2 - A pentagonal ring is suggested as the basic structural unit of HCl(H2O)6 and (HCl)2(H2O)6 in solution. Modeled after the X-ray structure of a caged H13O6+ compound, it contains bridged H5O2+ and Cr- ions, each with a coordination number around four. In the most concentrated HCl solutions, one of the ligands solvating Cl- is HCl, giving rise to a bichloride moiety. The proposed structure explains qualitatively the stoichiometry, ion mobility, (IR, Raman) spectroscopy and (X-ray, neutron) diffraction data of concentrated HCl solutions and provides a semiquantitative fit to the X-ray radial distribution function. The ring structure is a likely candidate for the structure of protonated HCl clusters in the gas phase and for the contact ion-pair formed following HCl dissociation in solution.
AB - A pentagonal ring is suggested as the basic structural unit of HCl(H2O)6 and (HCl)2(H2O)6 in solution. Modeled after the X-ray structure of a caged H13O6+ compound, it contains bridged H5O2+ and Cr- ions, each with a coordination number around four. In the most concentrated HCl solutions, one of the ligands solvating Cl- is HCl, giving rise to a bichloride moiety. The proposed structure explains qualitatively the stoichiometry, ion mobility, (IR, Raman) spectroscopy and (X-ray, neutron) diffraction data of concentrated HCl solutions and provides a semiquantitative fit to the X-ray radial distribution function. The ring structure is a likely candidate for the structure of protonated HCl clusters in the gas phase and for the contact ion-pair formed following HCl dissociation in solution.
UR - http://www.scopus.com/inward/record.url?scp=0031672392&partnerID=8YFLogxK
U2 - 10.1021/jp970836x
DO - 10.1021/jp970836x
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AN - SCOPUS:0031672392
SN - 1089-5639
VL - 102
SP - 192
EP - 199
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 1
ER -