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Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of lnteratomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds

K. Kovačević ; Theoretical Chemistry Group, »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia
Z. B. Maksić ; Theoretical Chemistry Group, »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia
A. Moguš ; Laboratory for High Temperature Materials, »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia

Puni tekst: engleski pdf 7.288 Kb

str. 249-263

preuzimanja: 265



The iterative maximum overlap approximation (IMOA) is
applied to a series of [n]-rotanes and some related spiro-compounds
of unusual topology. The properties of these molecules were
discussed in terms of the local hybrid orbitals and extent of their
overlapping. Necessity of a clear distinction between bond length
and interatomic distance in strained systems is pointed out. Considerableshortening of the C-C interatomic distance of the central
carbocycles in [n]-rotanes was established. It was rationalized by
the bent bond concept. The delocalization of the pseudo-pi electrons
around the central ring in [n]-rotanes is briefly discussed. Angular
strain energy and its distribution over the molecular fragments
was quantitatively considered in the studied compounds. The strain
and heat of formation of spiro (3.3) heptane are favourably compared
with available ab initio results.

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