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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03144naa a2200349 4500 | |
| 001 | oai:DiVA.org:uu-166896 | |
| 003 | SwePub | |
| 008 | 120116s2012 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-1668962 URI |
| 024 | 7 | a https://doi.org/10.3390/molecules170103692 DOI |
| 040 | a (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Alvi, Muhammad Roufu Uppsala universitet,Institutionen för biokemi och organisk kemi4 aut |
| 245 | 1 0 | a Silaphenolates and Silaphenylthiolates :b Two Unexplored Unsaturated Silicon Compound Classes Influenced by Aromaticity |
| 264 | c 2012-01-02 | |
| 264 | 1 | b MDPI AG,c 2012 |
| 338 | a print2 rdacarrier | |
| 520 | a Monosilicon analogs of phenolates and phenylthiolates are studied by quantum chemical calculations. Three different silaphenolates and three different silaphenylthiolates are possible; the ortho-, meta-, and para-isomers. For the silaphenolates, the meta- isomer is the thermodynamically most stable, regardless if the substituent R at Si is H, t-Bu or SiMe3. However, with R = H and SiMe3 the energy differences between the three isomers are small, whereas with R = t-Bu the meta- isomer is similar to 5 kcal/mol more stable than the ortho- isomer. For the silaphenylthiolates the ortho- isomer is of lowest energy, although with R = H the ortho- and meta- isomers are isoenergetic. The calculated nucleus independent chemical shifts (NICS) indicate that the silaphenolates and silaphenylthiolates are influenced by aromaticity, but they are less aromatic than the parent silabenzene. The geometries and charge distributions suggest that all silaphenolates and silaphenylthiolates to substantial degrees are described by resonance structures with an exocyclic C=O double bond and a silapentadienyl anionic segment. Indeed, they resemble the all-carbon phenolate and phenylthiolate. Silaphenylthiolates are less bond alternate and have slightly more negative NICS values than analogous silaphenolates, suggesting that this compound class is a bit more aromatic. Dimerization of the silaphenolates and silaphenylthiolates is hampered due to intramolecular Coulomb repulsion in the dimers, and silaphenolates with a moderately bulky SiMe3 group as substituent at Si should prefer the monomeric form. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng |
| 653 | a silicon | |
| 653 | a aromaticity | |
| 653 | a quantum chemical calculations | |
| 700 | 1 | a Ottosson, Henriku Uppsala universitet,Institutionen för biokemi och organisk kemi4 aut0 (Swepub:uu)heott255 |
| 710 | 2 | a Uppsala universitetb Institutionen för biokemi och organisk kemi4 org |
| 773 | 0 | t Moleculesd : MDPI AGg 17:1, s. 369-389q 17:1<369-389x 1431-5157x 1420-3049 |
| 856 | 4 | u https://doi.org/10.3390/molecules17010369 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-166896 |
| 856 | 4 8 | u https://doi.org/10.3390/molecules17010369 |
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