Calculation of nuclear quadrupole coupling constants in pyrazole and imidazole from ab initio wavefunctions

This publication has 17 references indexed in Scilit:

• Ab initio SCF and CI study of the electronic structure and the n → π* excitation of CHoCHO, NH2CHO, HOCHO and FCHO
  Journal of Molecular Structure, 1975
• Interactions of histidine and other imidazole derivatives with transition metal ions in chemical and biological systems
  Chemical Reviews, 1974
• Ab initio SCF CL study of the electronic spectrum of nitroso-methane
  Chemical Physics, 1974
• Ab initioSCF CI study of the electronic spectra of nitroethylene
  Molecular Physics, 1974
• The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations
  Tetrahedron, 1973
• The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole
  Theoretical Chemistry Accounts, 1972
• Quadrupole coupling in 1-d-pyrazole and 4-d-pyrazole principal quadrupole coupling constants for pyrazole
  Journal of Molecular Structure, 1971
• Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules II. The Electronic States and Spectrum of Pyrazine
  The Journal of Chemical Physics, 1971
• Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants
  Theoretical Chemistry Accounts, 1971
• Nitrogen nuclear quadrupole coupling constants in heterocyclic molecules from ab initio molecular-orbital wavefunctions
  Chemical Physics Letters, 1969