Energies and Conformations of Molecules.
Final technical rept. 1 Feb 72-31 Aug 76,
YALE UNIV NEW HAVEN CONN DEPT OF CHEMISTRY
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Energies and conformations of molecules were investigated in several different ways. The effect of angular distortion was studied by ab initio calculations of the energies of variously distorted methanes. The results could be related to the deformation energies found in small ring compounds. The photoelectron spectra of a series of cycloalkenes and methylenecycloalkanes were studied and the ionization potentials compared with the results of ab initio calculations. A remarkably good linear relationship was found, from which information on the reorganization energy and change in correlation energy on going to the ions could be derived. Vibrational intensities in ethylene and related molecules were examined and led to information on the magnitudes of bond dipoles, and to charge distributions. Again, comparison with ab initio calculations provided the key to understanding the intensities. The ultraviolet spectrum of bicyclobutane and of various deuterium substituted derivatives was examined. The high resolution spectrum of the first transition permitted the determination of the equilibrium geometry of this state. An automated calorimetric system was developed. The heats of isomerization of quadricyclane, tricyclooctane and benzvalene were determined. Author
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity