By Saul Patai, Zvi Rappoport
Natural compounds containing Nitrogen are of remarkable significance in biochemistry and in environmental platforms. This quantity provides a legitimate creation into the actual chemistry of amino, nitroso, nitro and comparable sensible teams.
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Additional info for The chemistry of amino, nitroso, nitro, and related groups
It was suggested that the lack of a directional component in the hydrogen bonding function employed in this study is the route of this problem, causing MM3 to report similar H-bonding energies regardless of the orientation of the nitrogen lp with respect to the other amino hydrogens6 . However, subsequent calculations of this system with a later version of the force field which included a directional hydrogen bond function30b did not lead to a significant improvement (Table 11). c. Moments of inertia.
Rather, a set of atomic parameters were assigned for sp1 , sp2 and sp3 nitrogen as well as for nitrogen involved in resonance, and a set of combination rules was developed which allows for the determination of parameters for all combinations of atoms. Several calculations of amino and nitro compounds were performed as part of the validation of DREIDING57 . 5 kcal mol 1 . 53 kcal mol 1 , respectively. 9 kcal mol 1 . 1 kcal mol 1 ). 252 , several amino and nitro compounds were retrieved from the CSD and analyzed for their (all) atom movements upon energy minimization.
This allows for the location and verification of transition states and for the calculation of vibrational spectra. Indeed, many of the new potential functions in MM3 were included to provide a better description of the potential energy surface which is required for an accurate calculation of vibrational spectra. 1. MM3 potential functions4 Within the latest published MM3 force field (MM3-94), the molecular energy is given by: Etotal D Estretch C Ebend C Estretch C Etorsion stretch bend C Ebend bend C Etorsion C EVdW C Eelectrostatic C Ehydrogen bond (21) 22 Pinchas Aped and Hanoch Senderowitz The stretch bend, torsional, electrostatic and VdW terms in MM3 are identical in form to the corresponding ones in MM2 (although the electrostatic treatment in MM3 also includes charge-dipole interactions and the VdW terms have slightly different numerical coefficients) and will not be further discussed here.