the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...

The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...

the character of the intermolecular interactions in cl2-hx (x =f, cl and br) complexes has been investigated by means of the second-order möller–plesset perturbation theory (mp2) and the density functional theory (dft) calculations. the results show that there are two types of lowest interaction potential equilibrium structures in the interactions between cl2 and hx: x∙∙∙cl type geometry and hy...

In 2-amino-6-methylpyridin-1-ium 2-carboxy-3,4,5,6-tetrachlorobenzoate, C(6)H(9)N(2)(+)·C(8)HCl(4)O(4)(-), there are two perpendicular chains of hydrogen-bonded ions, one arising from the interaction between 2-carboxy-3,4,5,6-tetrachlorobenzoate ions and the other from the interaction between the 2-amino-6-methylpyridin-1-ium and 2-carboxy-3,4,5,6-tetrachlorobenzoate ions. These chains combine ...

The stabilities of hydrogen bonded complexes containing the AA,DD, AA.DDD, and AAAeDD motifs were measured in chloroform. X-ray analysis of the l-6 and l-7 complex and solution studies support the formation of an unsymmetrical bifurcated hydrogen bonding motif. Many factors affect the stability of multiply hydrogen bonded complexes,1 including the number? strength, and geometry of the individua...

Hydrogen-bonded organic frameworks (HOFs) are crystalline porous polymers which formed by the interaction of hydrogen bonding among building blocks. Unique advantages HOFs, enabling new platforms for exploring multifunctional applications.