Variation of calculated single bond lengths in saturated hydrocarbon and silicon hydride molecules

✍ Scribed by W. S. Verwoerd

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 732 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180609

✦ Synopsis

Abstract

A series of saturated X~n~H~m~ (X being either C or Si) molecules is studied using the MINDO/3 and MNDO quantum‐chemistry procedures. We find that the proximity of H atoms tends to shorten X____X bonds, and that this effect is (especially for MINDO/3) much larger than a similar trend in experimental values. The connection between this and hybridization values calculated from localized orbitals is investigated. It is found that the hybridization model works well for __X__H bonds, whereas for X____X bonds non‐σ‐bond effects also play a significant role. It is shown that the changes in electronic structure may be directly connected to differences in X and H atomic levels, so that similar bond length differences may be expected in other molecular orbital calculations.