Applications of MO Theory in Organic Chemistry

1. Introductory Remarks

Section A Molecular Geometry and Theoretical Stereochemistry


2. Experimental and theoretical studies on the conformational rigidity of thiothiophen and related compounds


3. A molecular orbital study on rotation-inversion phenomena in substituted hydroxylamines


4. Theoretical conformational analysis of sulphimines of the S-aryl type


5. A molecular orbital investigation on the conformational preferences of CH~X radicals


6. The positive ions of ethane


7. An ab initio study on the electronic structure and stereochemistry of LiO.


8. Ab initio MO studies on hydrogen bonding and ion solvation


9. Theoretical study of the intramolecular hydrogen bond in phenols and anilines


10. Saddle points by the X-method


11. Analysis of conformational energy hypersurfaces

Section B Reactive Intermediates and Theoretical Reaction Mechanisms


12. A theoretical study on the stereochemistry of the base catalyzed hydrolytic intermediate of methyl formate


13. Some aspects of the protonation of HF


14. Protonation of small molecules and anions


15. MO studies on reactive intermediates


16. A Non-Empirical Molecular Orbital Study of Oxirene and its Valence Tautomers


17. Non empirical direct open shell SCF calculations on the oxirene molecule and the addition of 0(3P) atoms to ethylene.


18. Quantum chemical studies on electrophilic addition


19. Theoretical analysis of bridged and open 3-heterosubstituted vinyl cations as reaction intermediates


20. Sulfuranes as possible reaction intermediates


21. Evidence for the reaction of amido radicals via the Σ-and π-states


22. The solvent effect in nucleophilic substitutions


23. A model study of the enzyme-facilitated hydrolysis of acetylcholine using a charge iterative extended Hückel molecular orbital method


24. The stereo-electronic requirements of organic reactions

Section C Theoretical Photochemistry and Theoretical Spectroscopy


25. Qualitative potential energy surfaces for thermal and photochemical reactions


26. Ab initio calculations on an excimer model system


27. A theoretical investigation of the oxacarbene rearrangement


28. The photochemical consequences of the Rydberg-valence shell distinction


29. Theoretical interpretation of electronic spectra in naphthoquinone derivatives


30. Comparison between some simple carbonyl and thiocarbonyl compounds using combined ab initio methods


31. Theoretical assignments of the electronic states of the π-radical cation of ethylene


32. Theoretical and experimental investigations of ground and excited states of hole states


33. Some theoretical aspects of core ionization in carbocations


34. A theoretical study on the molecular ionization potentials of selected sulfur compounds


35. A Theoretical study of optical activity and optical transition intensities


36. Non-empirical calculation of electron coupled nuclear spin-spin coupling constants


37. Ab initio molecular orbital studies of nmr chemical shifts

Section D The Electron Pair Concept in Terms of Localized Molecular Orbitals and Geminals


38. A direct determination of the localized molecular Orbitals of H2O


39. The 'sizes' of bond and lone pair LMO: Basis set and nuclear change effects


40. The interdependence of proton affinity and electron density changes


41. A rigorous justification of the electron pair concept in organic chemistry


42. Electron pairs and geminals


43. Effective Hamiltonians in separability theory

Section E Special Topics


44. Some aspects of modern theoretical chemistry


45. Natural products -- a challenge for theoretical chemists


46. Degree of Innovation - An information - theoretical approach in theoretical organic chemistry


47. Closing Remarks