The Bond N-Cl. Crystal Structures and 35Cl NQR of N-Chloro-N-Phenyl-2-chloroacetamide, N-Chloro-N-phenyl-2,2-dichloroacetamide, N-Chloro-N-phenyl-2,2,2-trichloroacetamide, and N-Phenyl-2,2,2-trichloroacetamide

Abstract

Abstract The crystal structures of C6H5NClCOCH2Cl (1), C6H5NClCOCHCl2 (2), C6H5NClCOCCl3 (3), and C6H5NHCOCCl3 (4) have been determined at room temperature (lattice constants, d in pm).(1): P21 /c, Z = 4, a = 738, b = 645, c = 1891, β = 90.41°, d (N -C l) = 171, d (C = O ) = 121; (2): P21 /c, Z = 4, a = 820, b = 1495, c = 905, β = 114.78°, d (N -Cl) = 171, d (C = O ) = 120; (3): P 21/c, Z = 4, a = 819, b = 1853, c = 718, β = 103.64°, d (N -Cl) = 172, d (C = O ) = 120; (4): P21/c, Z = 4, a = 551, b = 1704, c = 1035, β = 93.08°, d (C = O) = 121. For (2), (3), and (4) the 35Cl NQR frequencies have been determined in the range 77 ≤ T /K ≤ 300. At 77 K (γ in MHz): (2): γ(w,1) = 37.600, γ(w,2) = 38.188, γ(N) = 51.858; (3): γ(w,1) = 39.944, γ(w,2) = 40.512, γ(w,3) = 40.739, γ(N) = 52.791; (4): γ(w,1) = 39.428, γ(w,2) = 39.452, γ(w,3) = 39.986. For the compound C6H5NHCOCHCl2 (5) the 35Cl NQ R measured at 77 K is: γ(w,1) = 37.195 MHz, γ(w,2) = 37.596 MHz. The relation, γ(35Cl) = d (N -Cl) is discussed.