A comparative X‐Ray diffraction study and MO AM1 semi‐empirical calculations on the 1‐carbethoxymethyl‐4 triazolium‐4′nitrobenzoyl‐2″,3″,4″ trinitrophenyl methylide

Abstract

SUMMARYThe crystal structure of the title compound, C20H15N7O11, has been determined using X-ray diffraction. The compound crystallizes in the triclinic system, space group P − 1 with cell dimensions a = 7.213(2)Å, b = 11.611(4)Å, c = 15.719(2)Å, α = 73.96• (2), β = 79.85• (2) and Z = 2. The structure has been refined to final R = 0.050 for 1695 reflections. The ylide carbon-pyridinium nitrogen bond distance is 1.441(2)Å. The refined structure was found to be non-planar. The plane of the pyridinium ring is rotated relative to the ylide carbanion plane by 39.47• . A comparative study with the AM1 semi-empirical method shows a good agreement with X-ray diffraction data. Indeed the standard deviations between the calculated and experimental values are 0.038Å and 0.056• for bond lengths and bond angles, respectively.

Inhibition effect of E and Z conformations of 2-pyridinealdazine on mild steel corrosion in phosphoric acid

“…We have already used the standard deviation as part of comparative studies between the data of X-rays and those derived from the quantum mechanics calculation (Karzazi et al , 1997, 1998, 1999a; Karzazi and Surpateanu 1999b). In the present work, a comparative study of conformations of azine with DFT method showed a good correlation between B (Z-PAA) and X-ray diffraction data.…”