Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole

Abstract

The small and positive σ-hole on the outermost extension of the C–Cl covalent bond in CH₃Cl can adequately form halogen bonded interactions with the RN series of thirteen other molecules, R = FC, ClC, BrC, CH₃C, HOC, HSC, PCC, P, CCl₃C, SiH₃C, NCC, CNC, and NaC.