NHN+ and NHN− hydrogen bonds in the adducts of 1,8-bis(dimethylamino)naphthalene with 1,8-bis(trifluoroacetamido)naphthalene and 1,8-bis(4-toluenesulphonamido)-2,4,5,7-tetranitronaphthalene

Deuterium isotope effects on 13C chemical shifts of negatively charged NH…N systems

“…The assignment of the 1 H and 13 C NMR spectra of 2,4,7‐trinitro‐1,8‐bis(4‐toluenesulphonamido)naphthalene ( 2 ) and 2,4,5,7‐tetranitro‐1,8‐bis(4‐toluenesulphonamido)naphthalene ( 3 ) is given in Refs. However, the study of DQF COSY, GHSQC and GHMBC spectra has resulted in a very different assignment of the 13 C NMR spectrum of 2 as seen in Table . For the 1 H spectrum only, the assignment of H‐5 and H‐6 is reversed.…”

“…The 1 H chemical shifts of N , N ‐(naphthalene‐1,8‐diyl)bis(2,2,2‐trifluoracetamide) ( 1 ) are assigned based on coupling constant patterns and calculated nuclear shielding showing that H‐2, H‐7 has a chemical shift approximately 1 ppm higher than those of H‐3 and H‐4 leading to the following assignment: H‐2, H‐7 8.45 ppm, H‐3,H‐6 7.32 ppm and H‐4,H‐5 7.45 ppm. This assignment is quite different from that given in Ref . The 13 C chemical shifts have then been assigned based on HSQC and HMBC spectra.…”

“…The 1 H chemical shifts are 15.6, 14.0 and 15.1 ppm for 1 , 2 and 3 , respectively. Spectra are recorded at ambient temperature, and 1 H chemical shifts of 2 and 3 do not change very much upon cooling to 233 K. For 1 , the chemical shift changed to 16.5 ppm at 243 K. The shift was previously given as 16.42 ppm at ambient temperature . The NH chemical shifts are indicative of strong hydrogen bonding.…”

“…The structures of 1–3 are calculated using the density functional theory (DFT) methods in the B3LYP/6‐31G(d) scheme, and the most important distances and angles are given in Table . For 1 and 3 , the results can be compared to the X‐ray data . A main difference for 1 is that the NH groups are calculated to be in the ring plane, whereas this is not the case in the X‐ray structure.…”

Polysulfonylamine, XCVI [1]. Homokonjugate aus Di(organosulfonyl)aminen und ihren konjugierten Anionen: Vier Kristallstrukturen mit asymmetrischen [N -H ··· N ]--Wasserstoffbrücken / Polysulfonylamines, XCVI [1]. Homoconjugates Formed from Di(organosulfonyl)amines and their Conjugate Anions: Four Crystal Structures Featuring A symmetric [ N - H ··· N ]- Hydrogen Bonds

“…D em en tsp rech en d ließen sich diese Spezies n u r in b egrenztem U m fang durch calorim etrische M essungen in L ösung [2], spektroskopische U n tersu ch u n g en an L ösungen und F estkö rp ern [3 -1 0 ] o d er K ristallstru k tu ran a lysen [5, 7 -1 2 ] ch arak terisieren . V ier von sieben uns b ekannten S trukturbestim m ungen galten V er bindungen mit in tram olekularen [ N -H -N ]--W echselw irkungen, deren G eo m etrien n atu rg e m äß stärkeren sterischen Z w ängen unterw orfen sind; im einzelnen handelt es sich um einen A m ido(am m in)platin(IV )-Z w eikernkom plex [11] und drei m o n o deprotonierte 1,8-D iam inonaphthalin-D erivate [5,7,8], Als erste Substanz m it einem in term olekular hom okonjugierten [ N -H --N] A n ion w urde vor einigen Jahren das in unserem L a b o ratorium zufällig entdeckte H ydrogen-bis(disulfonylam id) (Pr4N )+[(M e S 0 2)2N -H -N ( S 0 2M e)2]-(1) röntgenstrukturanalytisch ch arakterisiert [12]. D em folgten in jüngster Z eit zwei S tru k tu r beschreibungen für K om plexe des Typs 0932-0776/97/1000-1219 $06.00 © 1997 Verlag der Zeitschrift für Naturforschung.…”