Chapter 8. Carbon-rich Compounds: Computational Considerations

  1. Prof. Michael M. Haley3 and
  2. Prof. Rik R. Tykwinski4
  1. Peter R. Schreiner1,2

Published Online: 13 JUN 2006

DOI: 10.1002/3527607994.ch8

Carbon-Rich Compounds: From Molecules to Materials

Carbon-Rich Compounds: From Molecules to Materials

How to Cite

Schreiner, P. R. (2006) Carbon-rich Compounds: Computational Considerations, in Carbon-Rich Compounds: From Molecules to Materials (eds M. M. Haley and R. R. Tykwinski), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527607994.ch8

Editor Information

  1. 3

    Department of Chemistry, University of Oregon, Eugene, Oregon 97403-1253, USA

  2. 4

    Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G 2G2, Canada

Author Information

  1. 1

    Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 58, 35392 Giessen, Germany

  2. 2

    Department of Chemistry, The University of Georgia, 1001 Cedar Street, Athens, GA 30602-2525, USA

Publication History

  1. Published Online: 13 JUN 2006
  2. Published Print: 6 FEB 2006

ISBN Information

Print ISBN: 9783527312245

Online ISBN: 9783527607990

SEARCH

Keywords:

  • carbon-rich compounds;
  • computational considerations;
  • molecular mechanics (MM);
  • wavefunction theory;
  • semiempirical methods;
  • Hartree-Fock theory;
  • applications;
  • diamondoids

Summary

This chapter contains sections titled:

  • Introduction

  • Basic Aspects

    • Molecular Mechanics (MM)

    • Wavefunction Theory

    • Semiempirical Methods

    • Hartree-Fock Theory

    • Symmetry

    • Basis Sets

    • Electron Correlation Methods

    • Density Functional Theory

    • Validation

  • Applications

    • Alkynes, Cumulenes, and the sp–sp2 Transition

    • Cyclization Reactions of Polyunsaturated Systems

    • Expanded (Super)molecules

    • Diamondoids and Related sp3-Structures

      • Diamondoidyl Cations

      • Diamondoidyl Radicals

      • Diamondoid Radical Cations

      • Diamondoid Supermolecules

  • Conclusions and Outlook