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Geometry of Molecules. Part 7. Interatomic Distances, Bond Angles and Strain Energies in some Rotenes and Related Spirocompounds by the IMO Method

Krešimir Kovačević ; The »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia
Zvonimir B. Maksić ; The »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia
Andrea Moguš-Milanković ; The »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia

Puni tekst: engleski pdf 6.071 Kb

str. 187-200

preuzimanja: 255



The electronic and molecular structure of some three-, four- ,
five - and six-membered ring rotenes are studied by the iterative
maximum overlap method. The shape and size of these unusual,
highly strained, systems are considered and the strain destabilization
energies are estimated. The local bond characteristics are
discussed in terms of variable hybridisation indices. Studied properties
include spin-spin coupling constants, C-H stretching
frequencies, thermodynamic proton acidities, diamagnetic susceptibilities
and the diamagnetic contribution to the nuclear magnetic

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