Shortcomings of the VSEPR Model for Hypercoordinate Species and Its Presentation in General Chemistry (Record no. 45302)
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| fixed length control field | 02180nam a22002057a 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20240117110841.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 240116b ||||| |||| 00| 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER | |
| ISSN | 0021-9584 |
| 100 ## - MAIN ENTRY--AUTHOR NAME | |
| Personal name | Medrano, Annika L. |
| 245 ## - TITLE STATEMENT | |
| Title | Shortcomings of the VSEPR Model for Hypercoordinate Species and Its Presentation in General Chemistry |
| Remainder of title | (Journal Article) |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication | Washington DC |
| Name of publisher | : American Chemical Society |
| Year of publication | , 2023 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Number of Pages | 3659–3666p. |
| 440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE | |
| Title | Journal of Chemical Society |
| Volume number/sequential designation | , Volume 100: Number 9, September 2023 |
| 505 ## - FORMATTED CONTENTS NOTE | |
| Formatted contents note | ***______{For Hard Copy, Please visit Library.}________***<br/><br/> |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | Abstract: Valence shell electron pair repulsion theory (VSEPR) as explained in most textbooks predicts that substituents bonded to a central atom in AXnEzc species (A = main-group central atom, X = substituent, E = lone pair on central atom, c = charge) will change their X–A–X angles to bend away from the lone pairs. Exceptions have appeared in the literature, commonly arising from steric repulsions between very large substituents and less commonly from electronic factors such as multiple bonding and bond polarization. We have conducted extensive computational studies of hypercoordinate main-group molecules and ions AXnEzc and AOmXnEzc, where X = halide, and found that VSEPR-based predictions of such bending for those species containing heavier halides are likely incorrect. Indeed, despite the fact that cases where X = F usually conform to the prediction, we find that IOF4–/XeOF4 and IO2F2–/XeO2F2 should not. Calculations of the electron localization function indicate that the root cause of the difference is the migration of lone pairs closer to the central atom. We recommend that presentation of VSEPR in general chemistry and inorganic chemistry textbooks be revisited and provide suggested language incorporating this phenomenon. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Physical Chemistry| Inorganic Chemistry| Misconceptions| Computational Chemistry| Main-Group Chemistry| Molecular Properties/Structure| VSEPR Theory |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Gilbert, Thomas M. | Morales, Christine M. |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | https://doi.org/10.1021/acs.jchemed.3c00415 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Periodicals |
| Lost status | Damaged status | Home library | Current library | Date acquired | Koha item type |
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| RIE BPL Library | RIE BPL Library | 17.01.2024 | Periodicals |