Some measures for making halogen bonds stronger than hydrogen bonds in H2CS-HOX (X = F, Cl, and Br) complexes.

The properties and applications of halogen bonds are dependent greatly on their strength. In this paper, we suggested some measures for enhancing the strength of the halogen bond relative to the hydrogen bond in the H(2)CS-HOX (X = F, Cl, and Br) system by means of quantum chemical calculations. It has been shown that with comparison to H(2)CO, the S electron donor in H(2)CS results in a smaller difference in strength for the Cl halogen bond and the corresponding hydrogen bond, and the Br halogen bond is even stronger than the hydrogen bond.

A new unconventional halogen bond C-X...H-M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): an ab initio study.

In this article, a new type of halogen-bonded complex YCCX...

Theoretical study on HBO+ and HOB+ cations using multiconfiguration second-order perturbation theory.

The HBO(+) and HOB(+) cations have been reinvestigated using the CASSCF and CASPT2 methods in conjunction with the contracted atomic natural orbital (ANO) basis sets. The geometries of all stationary points in the potential energy surfaces were optimized at the CASSCF/ANO and CASPT2/ANO levels. The ground and the first excited states of HBO(+) are predicted to be X(2)Pi and A(2)Sigma(+) states, respectively.

Cooperativity between the dihydrogen bond and the NHC hydrogen bond in LiH-(HCN)n Complexes.

The cooperativity between the dihydrogen bond and the NHC hydrogen bond in LiH-(HCN)(n) (n=2 and 3) complexes is investigated at the MP2 level of theory. The bond lengths, dipole moments, and energies are analyzed. It is demonstrated that synergetic effects are present in the complexes.

[Study on vibrational spectra and structure of 4-mercaptopyridine monomer and dimer using density functional theory].

The optimized molecular structure and vibrational frequencies of 4-mercaptopyridine monomer and dimer were studied by density functional theory using B3LYP method with the 6-311++G(d, p) basis set. On the basis of the calculations, the assignments of vibrational spectra were performed on monomer and dimer, and the change in structure and vibrational spectrum of dimer as well as the intermolecular force of forming dimer were investigated. It was found that the two pyridine ring planes are vertical to each other, and the dimer was formed through H-bonding, which is between the nitrogen on one ring and the hydrogen of SH moieties on another.