Academic Journal
A density functional study on the formation of charge transfer complexes between alkaloids and iodine monochloride
| Τίτλος: | A density functional study on the formation of charge transfer complexes between alkaloids and iodine monochloride |
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| Συγγραφείς: | Tang, LT, Wei, Y, Wang, Y, Hu, SW, Liu, XQ, Chu, TW, Wang, XY |
| Συνεισφορές: | Wang, XY (reprint author), Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China. |
| Πηγή: | SCI |
| Στοιχεία εκδότη: | journal of molecular structure theochem |
| Έτος έκδοσης: | 2004 |
| Συλλογή: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| Θεματικοί όροι: | DFF, alkaloid, iodine monochloride, charge-transfer complex, DONOR-ACCEPTOR COMPLEXES, AB-INITIO, ROTATIONAL SPECTROSCOPY, MOLECULAR-COMPLEXES, DIETHYL-ETHER, BENZENE, I-2, ICL, MONOBROMIDE, GEOMETRY |
| Περιγραφή: | The formation of charge-transfer (CT) complexes between N-methyl-6,7-methylenedioxy-tetrahydro-4-isoquinolone (MMDTIQ, the model molecule of alkaloids) and iodine monochloride has been studied with the density functional B3LYP method. The competition for ICI between n-donor(s) and pi-donor in the same molecule has been compared for the first time. The results indicate that the electron-donating ability of various donor sites decreases in the following order: amino nitrogen > carbonyl oxygen > etheric oxygen approximate to aromatic ring. Complexes with a stoichiometry of 1 : 1 to 1 : 5 (MMDTIQ-ICI) might form. Among complexes with a given stoichiometry, the one in which the phenyl ring is involved in the binding is always the least stable. According to these results, in order to ensure an alkaloid iodinated, the amount of ICI should be far beyond that of alkaloids and a low polar solvent should be used, which is quite in agreement with our recent experimental results. (C) 2004 Elsevier B.V. All rights reserved. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000225145100004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical ; SCI(E) ; 7 ; ARTICLE ; 1-3 ; 25-30 ; 686 |
| Τύπος εγγράφου: | journal/newspaper |
| Γλώσσα: | English |
| Relation: | 998840; https://hdl.handle.net/20.500.11897/254788; WOS:000225145100004 |
| DOI: | 10.1016/j.theochem.2004.07.026 |
| Διαθεσιμότητα: | https://hdl.handle.net/20.500.11897/254788 https://doi.org/10.1016/j.theochem.2004.07.026 |
| Αριθμός Καταχώρησης: | edsbas.BEE7AF6E |
| Βάση Δεδομένων: | BASE |
| DOI: | 10.1016/j.theochem.2004.07.026 |
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