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A density functional study on the formation of charge transfer complexes between alkaloids and iodine monochloride

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Τίτλος: A density functional study on the formation of charge transfer complexes between alkaloids and iodine monochloride
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
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  – Url: https://hdl.handle.net/20.500.11897/254788#
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  Data: A density functional study on the formation of charge transfer complexes between alkaloids and iodine monochloride
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  Data: <searchLink fieldCode="AR" term="%22Tang%2C+LT%22">Tang, LT</searchLink><br /><searchLink fieldCode="AR" term="%22Wei%2C+Y%22">Wei, Y</searchLink><br /><searchLink fieldCode="AR" term="%22Wang%2C+Y%22">Wang, Y</searchLink><br /><searchLink fieldCode="AR" term="%22Hu%2C+SW%22">Hu, SW</searchLink><br /><searchLink fieldCode="AR" term="%22Liu%2C+XQ%22">Liu, XQ</searchLink><br /><searchLink fieldCode="AR" term="%22Chu%2C+TW%22">Chu, TW</searchLink><br /><searchLink fieldCode="AR" term="%22Wang%2C+XY%22">Wang, XY</searchLink>
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  Data: Wang, XY (reprint author), Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China.<br />Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China.
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  Data: journal of molecular structure theochem
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  Data: 2004
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  Data: Peking University Institutional Repository (PKU IR) / 北京大学机构知识库
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  Data: 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
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