Dihydrogen-bonded complexes of xenon dihydride with water: Ab initio calculations and topological analysis of electron localisation function (ELF).
Physical Chemistry Chemical Physics
b initio calculations on the structures, energetics and vibrational spectra of ternary XeH2–(H2O)2 complexes are presented. Three complex structures were found involving dihydrogen bonding between the hydrogens of XeH2 and water. The lowest energy form is a cyclic structure where the mediating water molecule is bound by a dihydrogen bond to XeH2 and by a traditional hydrogen bond to the other water molecule. The complex structure is further stabilised by an attraction between the electron lone pairs of the second water molecule and xenon. The calculated interaction energy of this complex is − 38.3 kJ mol−1 at the CCSD(T)//MP2 level. The two other structures found are about 10–15 kJ mol−1 less bound but they still possess relatively strong interactions between complex subunits. The predicted vibrational spectra of these three XeH2–(H2O)2 complexes are strongly perturbed compared to the unperturbed monomers, and especially strong shifts are found for the O–H and Xe–H stretching vibrations.
Strona internetowa wydawcy
Bonding in hypohalous acids HOX (X = F, Cl, Br, and I) from the topological analysis of the electron localization function (ELF).
Berski Sławomir, Silvi Bernard, Latajka Zdzisław, Leszczyński Jerzy
Matrix infrared spectra and ab initio calculations of the acetylene complexes with nitric and nitrous acids.
Krajewska Magdalena, Olbert-Majkut Adriana, Mielke Zofia
Hyperpolarizabilities of hydrogen-bonded complexes of phenol derivatives with ammonia: PM3 andab initio studies.
Latajka Zdzisław, Gajewski Grzegorz, Barnes Austin J., Ratajczak Henryk