Pseudo-bifurcated chalcogen bond in crystal engineering

Abstract

The concept of pseudo-bifurcated chalcogen bond has been proposed for the first time in this paper. It was found that the anticooperative effects between two chalcogen bonds of the pseudo-bifurcated chalcogen bond are not very large as compared to those of the true bifurcated noncovalent bond. According to the nature of pseudo-bifurcated chalcogen bond, we designed some strong pseudo-bifurcated chalcogen bond synthons. The binding energy of the strongest pseudo-bifurcated chalcogen bond attains about 27 kcal/mol. These strong pseudo-bifurcated chalcogen bond synthons have great potential as building blocks in crystal engineering.