Bond length and bonded radii variations in sulfide molecules and crystals containing main group elements
| dc.contributor.author | Bartelmehs, Kurt Lane | en |
| dc.contributor.department | Geological Sciences | en |
| dc.date.accessioned | 2019-07-03T20:34:05Z | en |
| dc.date.available | 2019-07-03T20:34:05Z | en |
| dc.date.issued | 1987 | en |
| dc.description.abstract | Molecular orbital calculations on 18 hydrosulfide molecules containing selected main group X-cations yield minimum energy bond lengths, R<sub>t</sub>(XS), that reproduce those observed in chemically similar sulfide crystals. A least-squares analysis shows that R<sub>t</sub>(XS) can be estimated by the equation R = l.83(s/r)<sup>-0.21</sup>, where s is the Pauling bond strength and r is the row number of the X-cation in the periodic table, with 98% of the variation of R<sub>t</sub>(XS) being explained in terms of a linear dependence on R. In addition, R serves to rank observed XS bond lengths in sulfide crystals for main group X-cations for rows 1 through 5 of the periodic table to within 0.12Å on average, with R accounting for 96% of the variation in the observed bond lengths. Bonded radii obtained from electron density maps calculated for the molecules show that the radii of both the X-cations and S atom increase with R<sub>t</sub>(XS). A similar trend has been found to hold for the bonded radii and the R<sub>t</sub>(XO) bond lengths calculated for hydroxyacid molecules (Finger and Gibbs 1985). The radius of S is smaller (1.16Å) when bonded to highly electronegative atoms like 4-coordinate As and larger (1.67Å) when bonded to a considerably less electronegative atoms like 4-coordinate Li but is smaller than Shannon's (1.70Å) crystal radius and Pauling's ionic crystal radius (1.84Å). | en |
| dc.description.degree | M.S. | en |
| dc.format.extent | v, 19 leaves | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.uri | http://hdl.handle.net/10919/91160 | en |
| dc.language.iso | en_US | en |
| dc.publisher | Virginia Polytechnic Institute and State University | en |
| dc.relation.isformatof | OCLC# 16906946 | en |
| dc.rights | In Copyright | en |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
| dc.subject.lcc | LD5655.V855 1987.B375 | en |
| dc.subject.lcsh | Sulfides | en |
| dc.subject.lcsh | Crystallography | en |
| dc.title | Bond length and bonded radii variations in sulfide molecules and crystals containing main group elements | en |
| dc.type | Thesis | en |
| dc.type.dcmitype | Text | en |
| thesis.degree.discipline | Geological Sciences | en |
| thesis.degree.grantor | Virginia Polytechnic Institute and State University | en |
| thesis.degree.level | masters | en |
| thesis.degree.name | M.S. | en |
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