Mechanistic Appraisal of the Charge-Transfer Complexes of Promethazine with Chloranil: A Modelling Approach.
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- ADIKWU Michael U
- Institute for Pharmaceutical Chemistry, Heinrich Heine University
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- HÖLTJE Hans-Dieter
- Institute for Pharmaceutical Chemistry, Heinrich Heine University
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Various mechanisms are often used to explain the interaction between electron donors and acceptors. Commonly proposed mechanisms are those in which the acceptor interacts with the aromatic π-systems in the donor molecule or the acceptor forms a weak interaction of the Lewis acid with Lewis base type. In this study, the above mechanisms were examined as well as other possible mechanisms. Promethazine was chosen as the model drug containing aromatic systems capable of π-π interaction as well as N-methyl group capable of forming a complex with the weak Lewis acid, p-chloranil. Our modelling studies revealed that the situation where the p-chloranil interacts with a protonated N-methyl group is the most significant mechanism of interaction, based on the calculated energies for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the Tripos force field energy terms and also the stability of the complexes during molecular dynamics simulations.
収録刊行物
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- CHEMICAL & PHARMACEUTICAL BULLETIN
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CHEMICAL & PHARMACEUTICAL BULLETIN 49 (6), 669-674, 2001
公益社団法人 日本薬学会
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詳細情報 詳細情報について
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- CRID
- 1390001204163971328
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- NII論文ID
- 110003615967
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- NII書誌ID
- AA00602100
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- COI
- 1:CAS:528:DC%2BD3MXktFygsrg%3D
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- ISSN
- 13475223
- 00092363
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- NDL書誌ID
- 5792672
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- PubMed
- 11411514
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- PubMed
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可