Chapter 1. Molecular Mechanics Calculations

  1. Saul Patai
  1. Pinchas Aped1 and
  2. Hanoch Senderowitz2

Published Online: 4 APR 2003

DOI: 10.1002/047085720X.ch1

Amino, Nitroso, Nitro and Related Groups

Amino, Nitroso, Nitro and Related Groups

How to Cite

Aped, P. and Senderowitz, H. (1996) Molecular Mechanics Calculations, in Amino, Nitroso, Nitro and Related Groups (ed S. Patai), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/047085720X.ch1

Editor Information

  1. The Hebrew University, Jerusalem, Israel

Author Information

  1. 1

    Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel. Fax: (972-3)535-1250

  2. 2

    Department of Chemistry, Columbia University, New York, NY 10027, USA. Fax: (001–212)678–9039

Publication History

  1. Published Online: 4 APR 2003
  2. Published Print: 15 SEP 1996

Book Series:

  1. PATAI'S Chemistry of Functional Groups

Book Series Editors:

  1. Zvi Rappoport

Series Editor Information

  1. The Hebrew University, Jerusalem, Israel

ISBN Information

Print ISBN: 9780471951711

Online ISBN: 9780470857205

SEARCH

Summary

This chapter contains sections titled:

  • Introduction

  • Development of the Computational Model

    • Molecular Mechanics

    • Specific Force Fields—MM2

      • MM2 Potential Functions

      • MM2 Parameterization of Amines

        • Acyclic Amines

        • Cyclic Amines

        • Heats of Formation

        • Dipole Moments

      • MM2′ Parameterization of Nitro Compounds and MM2 Parameterization of Nitrosamines, Nitramines, Nitrates and Oximes

      • MM2 Parameterization of Nitro Compounds, Enamines and Aniline Derivatives

      • MM2 Parameterization of the N[BOND]C[BOND]N Anomeric Moiety

    • MM3

      • MM3 Potential Functions

      • MM3 Parameterization of Amines

        • Bond Length and Bond Angle Parameters

        • Torsional Angle Parameters

        • Moments of Inertia

        • Four-membered and Five-membered Rings

        • Hydrogen Bonding

        • Heats of Formation

      • MM2 and MM3 Parameterization of Nitro Compounds

        • Structure

        • Rotational Barriers

        • Vibrational Spectra

        • Heats of Formation

      • MM2 and MM3 Parameterization of Enamines and Aniline Derivatives

        • Structure

        • Conformational Energies and Rotational Barriers

        • Heats of Formation

        • Vibrational Spectra

      • Other Force Fields

        • AMBER

        • Tripos 5.2

        • DREIDING

        • Universal Force Field (UFF)

    • Energetic Comparison between MM2, MM3, AMBER, Tripos 5.2, DREIDING and UFF

  • Application of the Computational Model

    • Conformational Analysis and Structural Investigation

      • Tertiary Amines

      • Polyamines

        • Diamines

        • Tri- and Tetraamines

        • Cryptands and Azacrown Ethers

      • Medium-size Rings

      • Biologically Active Compounds

    • Spectroscopic Experiments and the Study of Chemical Effects

      • Nitrogen Proton Affinities and Amine Basicity

      • Magnetic Anisotropy of Cyclopropane and Cyclobutane

      • CD Spectra of N-nitrosopyrrolidines

      • 17O and 15N NMR Spectra of N-nitrosamines

    • Mechanisms of Chemical Reactions

    • Heat of Formation and Density Calculations of Energetic Materials

  • Acknowledgment

  • References