Crystal Structure and Hydrogen Bond in Mono‐, Di‐, and Trichloroacetates of 4‐Methylaniline and 3,4‐Dimethylaniline, An X‐Ray and 35Cl NQR Investigation

Abstract

AbstractThe 35Cl NQR spectra of the mono‐, di‐, and trichloroacetates of 4‐methylaniline and 3,4‐dimethylaniline, [4‐(CH3)C6H4NH3⊕] [Cl3‐nHnCCOO⊖] and [3,4‐(CH3)2C6H3NH3⊕] [Cl3‐nHnCCOO⊖], n = 0, 1, 2, were studied in the range 77 ≦ T/K ≦ Tdecomposition or Tbleaching out. Whereas for the monochloroacetates of both aniline derivatives the 35Cl NQR is observable up to T > 353 K, broadening of the 35Cl NQR lines of both groups, ‐CHCl2 and ‐ CCl3, lead to a bleaching of the NQR signals in the range 114 ≦ T/K ≦ 280, far below the decomposition temperature of the respective compound. The crystal structures of [4‐(CH3)C6H4NH3⊕] [Cl2HCCOO⊖] and of [3,4‐(CH3)2C6H3NH3+] [Cl3‐nHnCCOO⊖], n = 0, 1 were determined at room temperature. The results of both, diffraction experiments and 35Cl NQR are compared and discussed.