WFRF:(Li Jian Fang)
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 02572naa a2200385 4500 | |
| 001 | oai:DiVA.org:kth-210346 | |
| 003 | SwePub | |
| 008 | 170704s2017 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2103462 URI |
| 024 | 7 | a https://doi.org/10.1039/c7nj00411g2 DOI |
| 040 | a (SwePub)kth | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Xie, Hujun4 aut |
| 245 | 1 0 | a N-Insertion reaction mechanisms of phenyl azides with a hafnium hydride complex :b a quantum chemistry calculation |
| 264 | c 2017 | |
| 264 | 1 | b ROYAL SOC CHEMISTRY,c 2017 |
| 338 | a print2 rdacarrier | |
| 500 | a QC 20170704 | |
| 520 | a Density functional theory (DFT) calculations were performed to investigate the detailed mechanisms for the N-insertion reaction of phenyl azides with a hafnium hydride complex. This reaction involves an intermolecular hydride transfer from the hafnium center of complex 1 (Cp2HfH2)-Hf-star to the terminal nitrogen atom of a phenyl azide. Subsequently, a 1,3 hydrogen shift from the N1 atom to the N3 atom takes place, accompanied by cleavage of the N2-N3 bond to provide amido complex 3 (Cp2HfH)-Hf-star(NHPh) and dinitrogen. A further reaction is related to the intermolecular hydride transfer from the hafnium center to the N1' atom of a second phenyl azide, followed by the formation of the final product, bis(amido) complex 9 (Cp2HfH)-Hf-star(NHPh)(2) via the liberation of the second dinitrogen, which is the rate-determining step with an overall barrier of 29.8 kcal mol(-1). Frontier molecular orbital theory analysis shows that phenyl azides are activated by nucleophilic attack by the hydride ligand, which is consistent with our previous studies of N2O activation by other transition-metal hydride complexes. | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 700 | 1 | a Wang, Lihong4 aut |
| 700 | 1 | a Li, Yang4 aut |
| 700 | 1 | a Kuang, Jian4 aut |
| 700 | 1 | a Wu, Zunyi4 aut |
| 700 | 1 | a Fan, Tingu KTH,Teoretisk kemi och biologi4 aut0 (Swepub:kth)u1gejgiz |
| 700 | 1 | a Leic, Qunfang4 aut |
| 700 | 1 | a Fang, Wenjun4 aut |
| 710 | 2 | a KTHb Teoretisk kemi och biologi4 org |
| 773 | 0 | t New Journal of Chemistryd : ROYAL SOC CHEMISTRYg 41:12, s. 5007-5011q 41:12<5007-5011x 1144-0546x 1369-9261 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-210346 |
| 856 | 4 8 | u https://doi.org/10.1039/c7nj00411g |
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