{"_buckets": {"deposit": "7166b5c3-c0f4-4645-9a9c-2fa390c014aa"}, "_deposit": {"id": "12362", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "12362"}, "status": "published"}, "_oai": {"id": "oai:soar-ir.repo.nii.ac.jp:00012362"}, "item_6_biblio_info_6": {"attribute_name": "\u66f8\u8a8c\u60c5\u5831", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2013-09", "bibliographicIssueDateType": "Issued"}, "bibliographicPageEnd": "112", "bibliographicPageStart": "108", "bibliographicVolumeNumber": "1020", "bibliographic_titles": [{"bibliographic_title": "COMPUTATIONAL AND THEORETICAL CHEMISTRY"}]}]}, "item_6_description_20": {"attribute_name": "\u6284\u9332", "attribute_value_mlt": [{"subitem_description": "In this study, the reaction of the chloroacetone with OH radical was studied theoretically using density functional theory (DFT) and transition state theory. The potential energy surface of the reaction was calculated at the CAM-B3LYP/6-311++G(2d,2p) and M06-2X/6-311++G(2d,2p) levels. We initially considered four possible reaction paths: (1) the hydrogen atom abstraction from chloroacetone by OH radical; (2) the addition of the OH radical to the carbonyl carbon; (3) chlorine atom abstraction; and (4) SN2 displacement. The conventional transition state theory was employed to calculate the rate constants. The hydrogen abstraction from the ?CH2Cl group was found to be dominant. Since, the predicted total rate constant at the CAM-B3LYP/6-311++G(2d,2p) level was in good agreement with the experimental value at 298 K, the level of theory used in this study to describe this reaction is appropriate.", "subitem_description_type": "Abstract"}]}, "item_6_description_30": {"attribute_name": "\u8cc7\u6e90\u30bf\u30a4\u30d7\uff08\u30b3\u30f3\u30c6\u30f3\u30c4\u306e\u7a2e\u985e\uff09", "attribute_value_mlt": [{"subitem_description": "Article", "subitem_description_type": "Other"}]}, "item_6_description_5": {"attribute_name": "\u5f15\u7528", "attribute_value_mlt": [{"subitem_description": "COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1020:108-112 (2013)", "subitem_description_type": "Other"}]}, "item_6_link_3": {"attribute_name": "\u4fe1\u5dde\u5927\u5b66\u7814\u7a76\u8005\u7dcf\u89a7\u3078\u306e\u30ea\u30f3\u30af", "attribute_value_mlt": [{"subitem_link_text": "Tanaka, Nobuaki", "subitem_link_url": "http://soar-rd.shinshu-u.ac.jp/profile/ja.gpDFyhne.html"}, {"subitem_link_text": "Nishikiori, Hiromasa", "subitem_link_url": "http://soar-rd.shinshu-u.ac.jp/profile/ja.upkFbpkh.html"}]}, "item_6_link_67": {"attribute_name": "WoS", "attribute_value_mlt": [{"subitem_link_text": "Web of Science", "subitem_link_url": "http://gateway.isiknowledge.com/gateway/Gateway.cgi?\u0026GWVersion=2\u0026SrcAuth=ShinshuUniv\u0026SrcApp=ShinshuUniv\u0026DestLinkType=FullRecord\u0026DestApp=WOS\u0026KeyUT=000324966300014"}]}, "item_6_publisher_4": {"attribute_name": "\u51fa\u7248\u8005", "attribute_value_mlt": [{"subitem_publisher": "ELSEVIER SCIENCE BV"}]}, "item_6_relation_48": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_name": [{"subitem_relation_name_text": "10.1016/j.comptc.2013.07.040"}], "subitem_relation_type_id": {"subitem_relation_type_id_text": "http://dx.doi.org/10.1016/j.comptc.2013.07.040", "subitem_relation_type_select": "DOI"}}]}, "item_6_rights_62": {"attribute_name": "\u6a29\u5229", "attribute_value_mlt": [{"subitem_rights": "Copyright\u00a9 2013 Elsevier B.V."}]}, "item_6_select_64": {"attribute_name": "\u8457\u8005\u7248\u30d5\u30e9\u30b0", "attribute_value_mlt": [{"subitem_select_item": "author"}]}, "item_6_source_id_35": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "2210-271X", "subitem_source_identifier_type": "ISSN"}]}, "item_6_source_id_39": {"attribute_name": "NII ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "2210-271X", "subitem_source_identifier_type": "ISSN"}]}, "item_6_source_id_40": {"attribute_name": "\u66f8\u8a8c\u30ec\u30b3\u30fc\u30c9ID", "attribute_value_mlt": [{"subitem_source_identifier": "AA12611200", "subitem_source_identifier_type": "NCID"}]}, "item_6_text_69": {"attribute_name": "wosonly authkey", "attribute_value_mlt": [{"subitem_text_value": "Chloroacetone; OH radical; DFT; OH addition; H-atom abstraction"}]}, "item_6_text_70": {"attribute_name": "wosonly keywords", "attribute_value_mlt": [{"subitem_text_value": "RATE COEFFICIENTS; KINETICS; MECHANISM; ACETONE; ATOMS"}]}, "item_6_textarea_68": {"attribute_name": "wosonly abstract", "attribute_value_mlt": [{"subitem_textarea_value": "In this study, the reaction of the chloroacetone with OH radical was studied theoretically using density functional theory (DFT) and transition state theory. The potential energy surface of the reaction was calculated at the CAM-B3LYP/6-311++G(2d,2p) and M06-2X/6-311++G(2d,2p) levels. We initially considered four possible reaction paths: (1) the hydrogen atom abstraction from chloroacetone by OH radical; (2) the addition of the OH radical to the carbonyl carbon; (3) chlorine atom abstraction; and (4) S(N)2 displacement. The conventional transition state theory was employed to calculate the rate constants. The hydrogen abstraction from the -CH2CI group was found to be dominant. Since, the predicted total rate constant at the CAM-B3LYP/6-311++G(2d,2p) level was in good agreement with the experimental value at 298 K, the level of theory used in this study to describe this reaction is appropriate. (C) 2013 Elsevier B.V. All rights reserved."}]}, "item_creator": {"attribute_name": "\u8457\u8005", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Tanaka,  Nobuaki"}], "nameIdentifiers": [{"nameIdentifier": "37601", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Yamagishi,  Satoshi"}], "nameIdentifiers": [{"nameIdentifier": "37602", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Nishikiori,  Hiromasa"}], "nameIdentifiers": [{"nameIdentifier": "37603", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "\u30d5\u30a1\u30a4\u30eb\u60c5\u5831", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2015-09-28"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "Computational_study_reaction_chloroacetone_OH_radical.pdf", "filesize": [{"value": "1.0 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_free", "mimetype": "application/pdf", "size": 1000000.0, "url": {"label": "Computational_study_reaction_chloroacetone_OH_radical.pdf", "url": "https://soar-ir.repo.nii.ac.jp/record/12362/files/Computational_study_reaction_chloroacetone_OH_radical.pdf"}, "version_id": "411ee613-c939-4cbc-a6c2-2b1d45440c98"}]}, "item_keyword": {"attribute_name": "\u30ad\u30fc\u30ef\u30fc\u30c9", "attribute_value_mlt": [{"subitem_subject": "Chloroacetone", "subitem_subject_scheme": "Other"}, {"subitem_subject": "OH radical", "subitem_subject_scheme": "Other"}, {"subitem_subject": "DFT", "subitem_subject_scheme": "Other"}, {"subitem_subject": "OH addition", "subitem_subject_scheme": "Other"}, {"subitem_subject": "H-atom abstraction", "subitem_subject_scheme": "Other"}]}, "item_language": {"attribute_name": "\u8a00\u8a9e", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "\u8cc7\u6e90\u30bf\u30a4\u30d7", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Computational study of the reaction between chloroacetone and OH radical", "item_titles": {"attribute_name": "\u30bf\u30a4\u30c8\u30eb", "attribute_value_mlt": [{"subitem_title": "Computational study of the reaction between chloroacetone and OH radical"}]}, "item_type_id": "6", "owner": "1", "path": ["1221/1222"], "permalink_uri": "http://hdl.handle.net/10091/17164", "pubdate": {"attribute_name": "\u516c\u958b\u65e5", "attribute_name_i18n": "\u516c\u958b\u65e5", "attribute_value": "2013-09-18"}, "publish_date": "2013-09-18", "publish_status": "0", "recid": "12362", "relation": {}, "relation_version_is_last": true, "title": ["Computational study of the reaction between chloroacetone and OH radical"], "weko_shared_id": null}