Chemistry of Natural Compounds

, Volume 24, Issue 2, pp 227–235 | Cite as

Intramolecular interactions and nature of the lowest electronically excited states in compounds modeling the structural unit of lignin. I. Molecular form

  • V. M. Burlakov
  • É. I. Chupka
  • D. D. Chuvashev
  • H. V. Ratovskii
  • L. B. Maksimova


Quantum-chemical calculations of the electronic structure of molecules of model compounds of lignin in the ground and electronically excited states have been made by the CNDO/S method. The paper gives results on the energies and strengths of the oscillators of the electronic transitions and on the type of excited singlet and triplet states, shows the main configurations of the HOMOs and LUMOs participating in the transitions and their energies and statistical weights, and gives the distribution of charges and their redistribution on the passage of the molecules from the ground into the excited states. Donor-acceptor interactions in the molecules under investigation are discussed on the basis of the results obtained.


Organic Chemistry Excited State Electronic Transition Structural Unit Triplet State 
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Copyright information

© Plenum Publishing Corporation 1988

Authors and Affiliations

  • V. M. Burlakov
  • É. I. Chupka
  • D. D. Chuvashev
  • H. V. Ratovskii
  • L. B. Maksimova

There are no affiliations available

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