Q 2(a) [60 Marks] The Cambridge Structural Database (CSD) is the primary archive for X-ray diffraction data. Explain the

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Q 2 A 60 Marks The Cambridge Structural Database Csd Is The Primary Archive For X Ray Diffraction Data Explain The 1 (57.84 KiB) Viewed 70 times

Q 2(a) [60 Marks] The Cambridge Structural Database (CSD) is the primary archive for X-ray diffraction data. Explain the importance of the CSD in terms of (1) structure correlation, (ii) conformational analysis and (iii) intermolecular interactions, with relevant examples. Q 2(b) [40 Marks] Analysis of the 'para-dimethylaminobenzene' moiety [MezNCsH4-] shows a correlation between the aromC-N bond length [mean aromC-N = 1.375 A] and change in angle of the Me2N group and Ce planes from co-planarity. Rationalise the bonding within the 'Me2N- C6H4-C' fragment and comment on the data results (correlation) in terms of (1) bond order and (ii) orbital overlap and (iii) the effect of outliers e.g. TAJKIY and a general data entry point such as GUHZOY (Figure 1). Increasing N atom pyramidalization correlates with increasing rotation of the Me2N group from co-planarity with the C6 group. Explain this effect in terms of bonding and diagrams with a suitable example. Figure 1 u poog o 1.00 1.5 140 1.46 144 142 3 TAIKLIY . 10 20 Ne, angs vs C-N length Sarbat 75 10 Correlation of C-N bond length (A) vs MezN/C6 twist angle (°). TAJKIY = 3,4-Diethyl-3-(4-nitrophenyl)-4-dimethylaminophenyl)hexane