The Chemistry of Amino, Nitroso, Nitro and Related Groups, by Saul Patai, Zvi Rappoport

By Saul Patai, Zvi Rappoport

Natural compounds containing Nitrogen are of exceptional value in biochemistry and in environmental structures. This quantity supplies a legitimate creation into the actual chemistry of amino, nitroso, nitro and similar useful teams.

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Additional info for The Chemistry of Amino, Nitroso, Nitro and Related Groups, Supplement F2

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22-Exp. 23a-Calc. 23a-Exp. 23b-Calc. 23b-Exp. 23c-Calc. 23c-Exp. 23d-Calc. 23d-Exp. 24-Calc. 24-Exp. eq. ax. eq. ax. 4 The results, presented in Table 8, show that in most cases the conformer with the lowest steric energy indeed corresponds to the experimentally most favored one. In addition, several molecules containing the N C N moiety were retrieved from the Cambridge Structural Database and calculated with the new parameter set. A comparison between MM2 and X-ray geometries (selected structural parameters only) for two conformers of 1,4,5,8-tetraazadecalin (25, 26) is provided in Table 9 and shows good fit between the experimental and calculated data.

Fitting the bending force constants was complicated by the coupling of vibrational modes, in particular for the H C N and H N C angles. In principle, improvements in these frequencies require the usage of additional cross-terms, but these are not included in MM3. 8 kcal mol 1 . b. Torsional angle parameters. a); (3) the need to simultaneously fit multiple conformational energies of different systems. g. in propylamine34 and methylethylamine35 ) and the two latter ones, by employing a procedure for a simultaneous minimization of the RMS error between the results of MM3 calculations and a set of reference data for up to 10 torsional parameters of as many as 10 compounds with up to 10 conformers per compound.

252 . 6 kcal mol 1 , only about half of the experimental value 1. Molecular mechanics calculations 37 155 ). 05, and analyzed for their heavy-atom RMS movement upon energy minimization. 326 A ABBUMO10, ABZTCX, ACADOS, ACBUOL, ACHTAR10, ACIMDC, ACKYNU, ACMBPN, ACONTN10, ACNPEC, ACRAMS, ACXMPR, ADELOX10, ADENOS10, ADMINA, ADMOPM, ADRTAR, AFCYDP, AFMSCY; see Reference 52), suggest that the X-ray structures are indeed close to minima on the potential energy functions of the isolated molecules as described by this force field.

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