Atomic quadrupolar effect in the methanol–CCl4 and water–CCl4 intermolecular interactions

The intermolecular interactions in the methanol–CCl4 and water–CCl4 systems are examined by carrying out ab initio molecular orbital calculations on the 1:1 molecular clusters. It is found that, for both systems, the molecular configuration with the C–Cl⋯O interaction is the most stable. The two-body electrostatic part, especially the effect of the atomic quadrupoles of the Cl atoms of CCl4, dominates the interaction energy of this configuration. This result suggests that the atomic quadrupolar effect is significant in the structural formation and energetics in the methanol–CCl4 and water–CCl4 systems as well as in other related systems.