Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics.
書誌事項
- 公開日
- 2011-08-11
- 資源種別
- journal article
- 権利情報
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- © The Royal Society of Chemistry 2011
- This is not the published version. Please cite only the published version.
- この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。
- DOI
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- 10.1039/c1dt10703h
- 公開者
- Royal Society of Chemistry
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説明
The ligand exchange process of cis-platin in aqueous solution was studied using RISM-SCF-SEDD (reference interaction site model-self-consistent field with spatial electron density distribution) method, a hybrid approach of quantum chemistry and statistical mechanics. The analytical nature of RISM theory enables us to compute accurate reaction free energy in aqueous solution based on CCSD(T), together with the microscopic solvation structure around the complex. We found that the solvation effect is indispensable to promote the dissociation of the chloride anion from the complex.
収録刊行物
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- Dalton transactions
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Dalton transactions 40 (42), 11125-11130, 2011-08-11
Royal Society of Chemistry
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詳細情報 詳細情報について
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- CRID
- 1050564285688190848
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- NII論文ID
- 120004287998
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- ISSN
- 14779234
- 14779226
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- HANDLE
- 2433/158219
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- PubMed
- 21837319
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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