4. Molecular Mechanics of Alkanes

  1. Norman L. Allinger

Published Online: 18 AUG 2010

DOI: 10.1002/9780470608852.ch4

Molecular Structure

Molecular Structure

How to Cite

Allinger, N. L. (2010) Molecular Mechanics of Alkanes, in Molecular Structure, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470608852.ch4

Publication History

  1. Published Online: 18 AUG 2010
  2. Published Print: 19 JUL 2010

ISBN Information

Print ISBN: 9780470195574

Online ISBN: 9780470608852

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Keywords:

  • alkane molecular mechanics;
  • stretch–bend interaction in molecule and Urey–Bradley force field;
  • van der Waals interactions in molecular mechanics - and two-body interactions only

Summary

This chapter contains sections titled:

  • Potential Energy Surface

  • Force Constant Matrix

  • Stretch–Bend Effect

  • Urey–Bradley Force Field

  • van der Waals Forces

  • Congested Molecules

  • Alkanes Summary

  • Extension of The Alkane Force Field

  • Alkenes

  • Functional Groups in Molecular Mechanics

  • References