乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,12,27]],"date-time":"2024-12-27T05:18:59Z","timestamp":1735276739237,"version":"3.32.0"},"reference-count":98,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2024,2,1]],"date-time":"2024-02-01T00:00:00Z","timestamp":1706745600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,5,30]]},"abstract":"Abstract<\/jats:title>The reactivity of 22 unsaturated molecules undergoing attack by a methyl radical (\u22c5CH3<\/jats:sub>) have been elucidated using the condensed radical general\u2010purpose reactivity indicator (condensed radical GPRI) appropriate for relatively nucleophilic or electrophilic molecules. Using the appropriate radical GPRI equation for electrophilic attack or nucleophilic radical attack, seven different population schemes were used to assign the most reactive atoms in each of the 22 molecules. The results show that the condensed radical GPRI is sensitive to the population scheme chosen, but less sensitive than the radical Fukui function. Therefore, the reliability of these methods depends on the population scheme. Our investigation indicates that the condensed radical GPRI is most accurate in predicting the dominant products of the methyl radical addition reactions on a variety of unsaturated molecules when the Hirshfeld, Merz\u2013Singh\u2013Kollman, or Voronoi deformation density population schemes are used. Furthermore, for all populations schemes in the majority of instances where the radical Fukui function failed the radical GPRI was able to identify the most reactive atom under certain reactivity conditions.<\/jats:p>","DOI":"10.1002\/jcc.27314","type":"journal-article","created":{"date-parts":[[2024,2,1]],"date-time":"2024-02-01T11:48:30Z","timestamp":1706788110000},"page":"1152-1159","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Does the radical GPRI<\/scp> strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general\u2010purpose reactivity indicator"],"prefix":"10.1002","volume":"45","author":[{"given":"Yoshio","family":"Barrera","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Circuito Exterior, Ciudad Universitaria Mexico City Mexico"}]},{"given":"James S. M.","family":"Anderson","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Circuito Exterior, Ciudad Universitaria Mexico City Mexico"}]}],"member":"311","published-online":{"date-parts":[[2024,2]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20010417)40:8<1340::AID-ANIE1340>3.0.CO;2-#"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.progpolymsci.2006.11.002"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr0509612"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr020425z"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/447152a"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201505090"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C39850000682"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/c39830000944"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198204011"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198307531"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-021-00300-6"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/chin.200650275"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/B605667A"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp035042z"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp973427"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2021.139333"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.218.4574.747"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/9781118558409"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.201901600"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00326a036"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF02708342"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-53664-4_19"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-014-2162-3"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1637-3"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.447964"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0462207"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/b606167b"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp51169c"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002149900093"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja9924039"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4RA01853B"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct600164j"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct6001658"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1039\/b700960g"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-016-2910-7"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2014.04.032"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2009.12.013"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-32-390259-5.00012-3"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00250a012"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2196882"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1039\/B606877D"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.906674"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.929464"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2749518"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp5032702"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-018-2385-y"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr990029p"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.20307"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1039\/b500996k"},{"key":"e_1_2_8_52_1","first-page":"255","volume-title":"Chemical Reactivity Theory: A Density Functional View","author":"Ayers P. W.","year":"2009"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1467338"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00275a013"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1305879"},{"key":"e_1_2_8_56_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201101597"},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1672410"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-021-00284-3"},{"key":"e_1_2_8_59_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo971284h"},{"key":"e_1_2_8_60_1","doi-asserted-by":"publisher","DOI":"10.1021\/ol071038k"},{"key":"e_1_2_8_61_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c09041"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.436185"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749394"},{"key":"e_1_2_8_64_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"key":"e_1_2_8_65_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.22895"},{"key":"e_1_2_8_66_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_8_67_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"e_1_2_8_68_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.76.12.6062"},{"key":"e_1_2_8_69_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560240302"},{"key":"e_1_2_8_70_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"e_1_2_8_71_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_8_72_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_8_73_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"e_1_2_8_74_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.438955"},{"key":"e_1_2_8_75_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040303"},{"key":"e_1_2_8_76_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.438980"},{"key":"e_1_2_8_77_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.444267"},{"key":"e_1_2_8_78_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540080807"},{"journal-title":"Gaussian 16 Rev.C.01","year":"2016","author":"Frisch M. J.","key":"e_1_2_8_79_1"},{"key":"e_1_2_8_80_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_8_81_1","doi-asserted-by":"publisher","DOI":"10.1093\/oso\/9780198551683.001.0001"},{"key":"e_1_2_8_82_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10351"},{"key":"e_1_2_8_83_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110311"},{"key":"e_1_2_8_84_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00549096"},{"key":"e_1_2_8_85_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.449486"},{"key":"e_1_2_8_86_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740589"},{"key":"e_1_2_8_87_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp1029745"},{"journal-title":"Advances in Quantum Chemical Topology Beyond QTAIM","year":"2023","author":"Cort\u00e9s\u2010Guzm\u00e1n F.","key":"e_1_2_8_88_1"},{"key":"e_1_2_8_89_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10698-012-9153-1"},{"key":"e_1_2_8_90_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0482666"},{"key":"e_1_2_8_91_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(92)85367-J"},{"key":"e_1_2_8_92_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540050204"},{"key":"e_1_2_8_93_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110404"},{"key":"e_1_2_8_94_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja039139a"},{"key":"e_1_2_8_95_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0267656"},{"key":"e_1_2_8_96_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0108115"},{"key":"e_1_2_8_97_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478792"},{"key":"e_1_2_8_98_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.481927"},{"key":"e_1_2_8_99_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.21901"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27314","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,26]],"date-time":"2024-12-26T09:18:44Z","timestamp":1735204724000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27314"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,2]]},"references-count":98,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2024,5,30]]}},"alternative-id":["10.1002\/jcc.27314"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27314","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"type":"print","value":"0192-8651"},{"type":"electronic","value":"1096-987X"}],"subject":[],"published":{"date-parts":[[2024,2]]},"assertion":[{"value":"2023-05-21","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-01-09","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-02-01","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}