{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,8,10]],"date-time":"2024-08-10T15:59:10Z","timestamp":1723305550729},"reference-count":46,"publisher":"Wiley","issue":"17","license":[{"start":{"date-parts":[[2021,4,12]],"date-time":"2021-04-12T00:00:00Z","timestamp":1618185600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100011089","name":"Infrastruktura PL-Grid","doi-asserted-by":"publisher","award":["Infrastruktura PL\u2010Grid"],"id":[{"id":"10.13039\/501100011089","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2021,6,30]]},"abstract":"Abstract<\/jats:title>The reactions of \u03b3\u2010dehydronitration of furaxanenitrolic acids have been studied within the density functional theory using molecular electron density theory scheme at the MPWB1K(PCM)\/6\u2010311G(d,p) level of theory. The alteration of bonding along the course of the reaction is studied in the topology of the electron density functional within the bonding evolution theory perspective. The characteristics of electron density changes indicate that we can distinguish six different phases in the nitrous acid extrusion from furaxanenitrolic acid 1a<\/jats:bold>. These different phases related to the intrinsic reaction coordinate path of the analyzed reaction denote the non\u2010concerted nature of the molecular mechanism.<\/jats:p>","DOI":"10.1002\/jcc.26532","type":"journal-article","created":{"date-parts":[[2021,4,12]],"date-time":"2021-04-12T13:14:31Z","timestamp":1618233271000},"page":"1195-1203","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Understanding the molecular mechanism of \u03b3\u2010elimination of nitrous acid in the framework of the molecular electron density theory"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0003-0636-7914","authenticated-orcid":false,"given":"Agnieszka","family":"K\u0105cka\u2010Zych","sequence":"first","affiliation":[{"name":"Cracow University of Technology Institute of Organic Chemistry and Technology Cracow Poland"}]},{"given":"Radomir","family":"Jasi\u0144ski","sequence":"additional","affiliation":[{"name":"Cracow University of Technology Institute of Organic Chemistry and Technology Cracow Poland"}]}],"member":"311","published-online":{"date-parts":[[2021,4,12]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/bscb.19961050108"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1135\/cccc19730459"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo00872a020"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2013.09.031"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jfluchem.2014.10.012"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10593-020-02799-x"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo001215u"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2019.03.007"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/hc.21326"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5RA07663C"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jclepro.2020.122086"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10593-020-02706-4"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF00534277"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.19960790706"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4039(99)02278-9"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10593-020-02718-0"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.5267\/j.ccl.2020.04.003"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.201500165"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tetlet.2015.06.048"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5RA20747A"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2018.01.009"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.3390\/org1010005"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2020.107714"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.3390\/org1010004"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26440"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules21101319"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4RA04280H"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jfluchem.2014.01.007"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11164-017-3106-1"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2017.02.008"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-019-2467-5"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00364a005"},{"key":"e_1_2_7_34_1","volume-title":"Density Functional Theory of Atoms and Molecules","author":"Parr R. G.","year":"1989"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp9711508"},{"key":"e_1_2_7_36_1","unstructured":"M. J.Frisch G. W.Trucks H. B.Schlegel G. E.Scuseria M. A.Robb J. R.Cheeseman J. A.Montgomery T. J.Vreven K. N.Kudin J. C.Burant J. M.Millam S.S.Iyengar J.Tomasi V.Barone B.Mennucci M.Cossi G.Scalmani N.Rega G. A.Petersson H.Nakatsuji M.Hada M.Ehara K.Toyota R.Fukuda J.Hasegawa M.Ishida Y.Nakajima O.Honda O.Kitao H.Nakai M.Klene X.Li J. E.Knox H. P.Hratchian J. B.Cross C.Adamo J.Jaramillo R.Gomperts R. E.Stratmann O.Yazyev A. J.Austin R.Cammi C.Pomelli J. W.Ochterski P. Y.Ayala K.Morokuma G. A.Voth P.Salvador J. J.Dannenberg V. G.Zakrzewski S.Dapprich A. D.Daniels M. C.Strain M. C.Farkas D. K.Malick A. D.Rabuck K.Raghavachari J. B.Foresman J. V.Ortiz Q.Cui A. G.Baboul S.Clifford J.Cioslowski B. B.Stefanov G.Liu A.Liashenko P.Piskorz I.Komaromi R. L.Martin D. J.Fox T.Keith M. A.Al\u2010Laham C. Y.Peng A.Nanayakkara M.Challacombe P. M. W.Gill B.Johnson W.Chen M. W.Wong C.Gonzalez J. A.PopleGaussian 16rev A.1 Gaussian Inc Wallingford CT 2016."},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10189"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.458517"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0097-8485(99)00039-X"},{"key":"e_1_2_7_40_1","unstructured":"R.Dennington T. A.Keith J. M.MillamSemichem Inc. Shawnee Mission KS GaussView Version 6.1 Semichem Inc. Shawnee Mission KS 2016."},{"key":"e_1_2_7_41_1","volume-title":"ParaView: An End\u2010User Tool for Large Data Visualization, Visualization Handbook","author":"Ahrens J.","year":"2005"},{"key":"e_1_2_7_42_1","volume-title":"The ParaView Guide: A Parallel Visualization Application","author":"Ayachit U.","year":"2015"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2020.107549"},{"key":"e_1_2_7_44_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules24030462"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1002\/poc.3938"},{"key":"e_1_2_7_46_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2019.107461"},{"key":"e_1_2_7_47_1","doi-asserted-by":"publisher","DOI":"10.2174\/157017810791824900"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26532","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.26532","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26532","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,1]],"date-time":"2023-09-01T21:30:59Z","timestamp":1693603859000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.26532"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,12]]},"references-count":46,"journal-issue":{"issue":"17","published-print":{"date-parts":[[2021,6,30]]}},"alternative-id":["10.1002\/jcc.26532"],"URL":"https:\/\/doi.org\/10.1002\/jcc.26532","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,12]]},"assertion":[{"value":"2021-01-07","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-03-18","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-04-12","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}