By Saul Patai, Zvi Rappoport
Natural compounds containing Nitrogen are of exceptional value in biochemistry and in environmental platforms. This quantity provides a valid creation into the actual chemistry of amino, nitroso, nitro and comparable practical teams.
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Additional resources for The Chemistry of Amino, Nitroso, Nitro and Related Groups, Supplement F2
Structure. Stretching parameters for the C N bond and bending parameters for the C C N, C N C and C N H bond angles were derived from ab initio calculations of vinylamine, N-methylvinylamine and aniline. The bending parameters for H C N were set equal to those of H C O. For MM3 they were further modified to best reproduce the experimental data. The amino groups of all the compounds studied in this work were calculated to be pyramidal, as also supported by other theoretical and experimental works44 .
C Conformers are defined by the C C C N (upper case) and C C N lp (lower case) torsions, respectively; t D trans, g D gauche, g0 defines the structure in which the Nlp is closer to the methyl group. d Conformers are defined by two lp N C C torsions. MW/ED study38 . A comparison between the experimental results and MM3 calculations is provided in Table 2 and reveals good agreement between the two methods. The latest gasphase NMR study of this system has clearly demonstrated the presence of two conformers [axial and equatorial with respect to the H(N)] in accord with early IR and Raman studies but in disagreement with a later IR work.
22b by permission of Elsevier Science Ltd 18 1. Molecular mechanics calculations 19 d of equation 14 and a and b of equation 16) were derived through fitting MM2 results to ab initio geometries of 15, 16, N,N-dimethylmethylenediamine (NNDMMDA, 17) and tertramethylmethylenediamine (TMMDA, 18). The latter two molecules were also used to derive correction terms for fitting tertiary C N bonds. A ‘natural’ value for the N C N angle and correction terms for the N C N and C N C angles were derived in a similar manner.