Nuclear hyperfine structure in the donor–acceptor complexes (CH3)3N–BF3 and (CH3)3N–B(CH3)3

Reply to a Comment on “The Nature of Chalcogen‐Bonding‐Type Tellurium–Nitrogen Interactions”

“…32.9 F 3 B•••NH 3 1.580(1) [27,28] 1.673(2) [29] 0.093( 2 [30] r 0 0.835(29) F 3 B•••NCCH 3 1.630(4) 2.011( 7) [31] 1.617( 12) [32] r z À0.53( 23) [c] Me 3 B•••NMe 3 1.564 1.69(4) [33] 1.698(10) [34] r 0 r 0 0.126( 40 [37] r h1 0.057(6) H 3 Ga•••NMe 3 1.97( 9) [38] 2.111(2) [39] 2.139(4) [40] r 0 r a 2.003(12) [42] 2.335(30) [43] [44] 2.285(30) [45] r s r 0 ment version git:6d312f7) code [54] with preliminary testing and validation of its functionality. Gradients in these simulations were computed using the GFN1 approximation [12] with tuned N•••Te term, as recommended by MHG: GFN1(0.9).…”

“…Compound r(solid) r(gas) r Dr BDE intermolecular H 3 B•••NH 3 1.56(5) [19] 1.6453(1) [20] r e 0.085 (50) H 3 B•••NMe 3 1.617(4) 1.656(3) [21] 1.638(10) [22] r g r s 0.039(5) 0.021 (11) 40( 9) [23] H 3 B•••C 4 H 9 NO [b] 1.605(9) 1.644(6) [24] r h1 0.039 (11) F 3 B•••NMe 3 1.58 1.636(4) [25] 1.674(4) [26] r 0 r g 0.056 (11) 0.094 (11) 32.9 [27,28] 1.673(2) [29] 0.093(2) 19.2 F 3 B•••NCH 1.638(2) 2.473(29) [30] r 0 0.835(29) F 3 B•••NCCH 3 1.630(4) 2.011(7) [31] r 0 0.381(8) 5.7 (F 3 C) 3 B•••CO 1.69(2) [c] 1.617(12) [32] r z À0.53( 23) [c] Me 3 B•••NMe 3 1.564 1.69(4) [33] 1.698(10) [34] r 0 r 0 0.126(40) 0.134 (10) Me 3 Al•••OMe 2 1.940(2) 2.014(24) [35] r a 0.074(24) 21.9(2) Me 3 Al•••SMe 2 2.461 [d] 2.55(2) [36] r a 0.089(20) 18.1(5) H 3 Ga•••PMe 3 2.3857(6) 2.443(6) [37] r h1 0.057(6) H 3 Ga•••NMe 3 1.97(9) [38] 2.111(2) [39] 2.139(4) [40] r 0 r a 0.141(90) 0.169(90) O 3 S•••NH 3 1.7714(3) 1.957(23) [41] 2.003(12) [42] 2.335(30) [43] r s 0.332(32) 10.3 O 2 S•••NMe 3 2.046(4) 2.260(30) [44] 2.285(30) [45] r s r 0 0.214(30) 0.239 (30) 13.4 intramolecular FSi(OCH 2 CH 2 ) 3 N 2.042(1) 2.324(14) [46] r a 0.282(14) F 3 SiONMe...…”