Research Catalog

Molecular orbital calculations using chemical graph theory

Title
Molecular orbital calculations using chemical graph theory / Jerry Ray Dias.
Author
Dias, Jerry Ray.
Publication
Berlin ; New York : Springer-Verlag, ©1993.

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Book/TextUse in library QD461 .D5 1993Off-site

Details

Description
xi, 113 pages : illustrations; 24 cm
Summary
Using a functional group-like approach, one can extract a considerable amount of chemical information from a polyene molecular structure without computer intensive calculations. Jerry Ray Dias presents Huckel molecular orbital theory of polyene molecules differently from conventional textbooks. His treatment uses discrete mathematical methods on elementary substructures at an introductory level with numerous practical examples. Elementary substructures are shown to include bonds, functional groups, embedding fragments, Sachs graphs, Ulam subgraphs, irreducible subgraphs, etc. By studying elementary substructures, one can gain insight into the additive and constantive component properties of large molecules. This short treatise also contains select eigenvalues for well over 2000 molecules in compact form.
Subject
  • Molecular orbitals
  • Graph theory
  • Chemistry > Mathematics
  • Orbitales moléculaires
  • Graphes > Théorie des
Bibliography (note)
  • Includes bibliographical references and indexes.
ISBN
  • 354056134X
  • 9783540561347
  • 038756134X
  • 9780387561349
LCCN
92044419
OCLC
  • ocm27146832
  • 27146832
  • SCSB-1992939
Owning Institutions
Princeton University Library