Download e-book for kindle: Electron Densities in Molecules and Molecular Orbitals by John R. Van Wazer and Ilyas Absar (Eds.)

By John R. Van Wazer and Ilyas Absar (Eds.)

ISBN-10: 0127145508

ISBN-13: 9780127145501

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Additional resources for Electron Densities in Molecules and Molecular Orbitals

Example text

However, t h e two orbitals m a k i n g u p t h e 7r-like pairs of molecular orbitals of m e t h y l alcohol h a v e r a t h e r close-lying energies. 7 $Y for its paired orbital, 2a". T h e interpretations of t h e molecular orbitals of methanol are similar t o those already given for m e t h y l fluoride, except for t h e effect of t h e lower molecular s y m m e t r y on t h e orientation of t h e 2p oxygen atomic orbitals in molecular orbitals 5a' a n d 7a' of t h e C H 3 O H molecule (see t h e preceding section for a discussion of this m a t t e r for t h e C H 3 S H a n d CH 3C1 molecules).

6 eV a n d 3 a " a t - 8 . 3 eV, in accord with t h e observa­ tion t h a t t h e C 2p a n d S 3p nodal planes in orbital 10a' are t u r n e d so as t o be nearly a t right angles t o t h e C - S bond axis. T h e differences noted herein between t h e elec­ tron-density distributions of interrelated molecu­ lar orbitals of m e t h y l m e r c a p t a n a n d m e t h y l chloride follow, of course, from t h e fact t h a t these molecules exhibit C s a n d C 3v symmetries, respec­ tively. T h u s , different mixing of orbital charac­ teristics t o give an observed S C F molecular orbital is allowed for these different symmetries so t h a t , for example, t h e 10a' orbital of C H 3S H m a y be considered as being built u p from mixing certain CH 3C1 virtual or filled ai orbitals into t h e 3e orbital of CH 3C1 on reduction of its C 3 v sym­ m e t r y into C s .

Orbital 2ση in this representation consists of two large balls surrounding t h e C — Η bonding regions of t h e molecule with a dimple in each ball a t t h e nearest carbon atom, which shows u p as a small ball within t h e dimple. Molecular orbital 3 σ 8 shows u p as t h r e e balls in line a n d each of t h e 1TU or 1 V U orbitals really looks like a pair of thick sausages, according t o t h e "sausage-orbital" sobriquet which has long been used t o describe π bonding. Fig. 9. Cross-sectional electron-density plots for the acetylene molecule (calculated in a minimum-Slater basis set), with the basal plane passing through the nuclei of the constituent atoms.

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Electron Densities in Molecules and Molecular Orbitals by John R. Van Wazer and Ilyas Absar (Eds.)


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