{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T23:16:16Z","timestamp":1785366976880,"version":"3.55.0"},"reference-count":71,"publisher":"American Chemical Society (ACS)","issue":"15","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2007,4,1]]},"DOI":"10.1021\/jp057320v","type":"journal-article","created":{"date-parts":[[2007,3,24]],"date-time":"2007-03-24T10:44:38Z","timestamp":1174733078000},"page":"2859-2869","source":"Crossref","is-referenced-by-count":30,"title":["A New Look at the Ylidic Bond in Phosphorus Ylides and Related Compounds:\u2009 Energy Decomposition Analysis Combined with a Domain-Averaged Fermi Hole Analysis"],"prefix":"10.1021","volume":"111","author":[{"given":"Maria Jos\u00e9","family":"Calhorda","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal, and Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35043 Marburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andreas","family":"Krapp","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal, and Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35043 Marburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gernot","family":"Frenking","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal, and Fachbereich Chemie, Philipps-Universit\u00e4t Marburg, Hans-Meerwein-Strasse, D-35043 Marburg, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2007,3,24]]},"reference":[{"key":"jp057320vb00001\/jp057320vb00001_1","doi-asserted-by":"crossref","first-page":"10080","DOI":"10.1021\/ja00101a029","volume":"116","author":"Naito T.","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"jp057320vb00002\/jp057320vb00002_1","doi-asserted-by":"crossref","first-page":"577","DOI":"10.1002\/(SICI)1099-0682(200004)2000:4<577::AID-EJIC577>3.0.CO;2-F","author":"Chauvin R.","year":"2000","journal-title":"Eur. J. Inorg. Chem."},{"key":"jp057320vb00003\/jp057320vb00003_1","first-page":"341","volume":"13","author":"Schmidbaur H.","year":"1989","journal-title":"New J. Chem."},{"key":"jp057320vb00004\/jp057320vb00004_1","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Crystallogr."},{"key":"jp057320vb00005\/jp057320vb00005_1","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1107\/S0108768102003324","volume":"58","author":"Bruno I. J.","year":"2002","journal-title":"Acta Crystallogr."},{"key":"jp057320vb00006\/jp057320vb00006_1","doi-asserted-by":"crossref","first-page":"1670","DOI":"10.1002\/(SICI)1521-3773(19980703)37:12<1670::AID-ANIE1670>3.0.CO;2-S","volume":"37","author":"Mitzel N. W.","year":"1998","journal-title":"Angew. Chem., Int. Ed."},{"key":"jp057320vb00007\/jp057320vb00007_1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1021\/cr60258a001","volume":"69","author":"Mitchell K. A. R.","year":"1969","journal-title":"Chem. Rev."},{"key":"jp057320vb00008\/jp057320vb00008_1","doi-asserted-by":"crossref","first-page":"10142","DOI":"10.1021\/j100025a014","volume":"99","author":"Nusl\u00e1szi L.","year":"1995","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00009\/jp057320vb00009_1","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules:\u2009 A Quantum Theory","author":"Bader R. F. W.","year":"1990"},{"key":"jp057320vb00010\/jp057320vb00010_1","doi-asserted-by":"crossref","first-page":"1387","DOI":"10.1002\/jcc.1097","volume":"22","author":"Mitrasinovic P. M.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"jp057320vb00010\/jp057320vb00010_2","doi-asserted-by":"crossref","first-page":"7026","DOI":"10.1021\/jp025554y","volume":"106","author":"Mitrasinovic P. M.","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"jp057320vb00010\/jp057320vb00010_3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0301-0104(02)00902-3","volume":"286","author":"Mitrasinovic P. M.","year":"2003","journal-title":"Chem. Phys."},{"key":"jp057320vb00011\/jp057320vb00011_1","doi-asserted-by":"crossref","first-page":"1144","DOI":"10.1021\/ja992672z","volume":"122","author":"Dobado J. A.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"jp057320vb00012\/jp057320vb00012_1","doi-asserted-by":"crossref","first-page":"9188","DOI":"10.1021\/jp047555r","volume":"108","author":"Sanchez-Gonzalez A.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"jp057320vb00013\/jp057320vb00013_1","doi-asserted-by":"crossref","first-page":"2475","DOI":"10.1039\/B005090N","author":"Dransfeld A.","year":"2000","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"jp057320vb00014\/jp057320vb00014_1","doi-asserted-by":"crossref","first-page":"2164","DOI":"10.1021\/ic011003v","volume":"41","author":"Noury S.","year":"2002","journal-title":"J. Inorg. Chem."},{"key":"jp057320vb00015\/jp057320vb00015_1","doi-asserted-by":"crossref","first-page":"496","DOI":"10.1002\/jcc.10242","volume":"24","author":"Chamorro A.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"jp057320vb00016\/jp057320vb00016_1","doi-asserted-by":"crossref","first-page":"3463","DOI":"10.1021\/cr9408989","volume":"99","author":"Power P. P.","year":"1999","journal-title":"Chem. Rev."},{"key":"jp057320vb00017\/jp057320vb00017_1","doi-asserted-by":"crossref","first-page":"1393","DOI":"10.1021\/cr00029a008","volume":"94","author":"Gilheany D. G.","year":"1994","journal-title":"Chem. Rev."},{"key":"jp057320vb00018\/jp057320vb00018_1","doi-asserted-by":"crossref","first-page":"1236","DOI":"10.1063\/1.1676210","volume":"55","author":"Morokuma K.","year":"1971","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00018\/jp057320vb00018_2","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/qua.560100211","volume":"10","author":"Kitaura K.","year":"1976","journal-title":"Int. J. Quantum Chem."},{"key":"jp057320vb00019\/jp057320vb00019_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF02401406","volume":"46","author":"Ziegler T.","year":"1977","journal-title":"Theor. Chim. Acta"},{"key":"jp057320vb00019\/jp057320vb00019_2","doi-asserted-by":"crossref","first-page":"1755","DOI":"10.1021\/ic50197a006","volume":"18","author":"Ziegler T.","year":"1979","journal-title":"Inorg. Chem."},{"key":"jp057320vb00019\/jp057320vb00019_3","doi-asserted-by":"crossref","first-page":"1558","DOI":"10.1021\/ic50196a034","volume":"18","author":"Ziegler T.","year":"1979","journal-title":"Inorg. Chem."},{"key":"#cr-split#-jp057320vb00020\/jp057320vb00020_1.1","unstructured":"(a) Bickelhaupt, F. M.; Baerends, E. J. InReviews in ComputationalChemistry; Lipkowitz, K. B., Boyd D. B., Eds.; Wiley-VCH:\u2009 New York, 2000; Vol. 15, p 1. For reviews about EDA applications, see:"},{"key":"#cr-split#-jp057320vb00020\/jp057320vb00020_1.2","unstructured":"(b) Lein, M.; Frenking, G. InTheory and Applications of Computational Chemistry:\u2009 TheFirst 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier:\u2009 Amsterdam, 2005; p 367."},{"key":"jp057320vb00020\/jp057320vb00020_2","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1016\/S0010-8545(02)00285-0","volume":"238","author":"Frenking G.","year":"2003","journal-title":"Coord. Chem. Rev."},{"key":"jp057320vb00021\/jp057320vb00021_1","doi-asserted-by":"crossref","first-page":"760","DOI":"10.1002\/(SICI)1096-987X(199906)20:8<760::AID-JCC2>3.0.CO;2-3","volume":"8","author":"Ponec R.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"jp057320vb00022\/jp057320vb00022_1","doi-asserted-by":"crossref","first-page":"9506","DOI":"10.1021\/jp026188l","volume":"106","author":"Ponec R.","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"jp057320vb00023\/jp057320vb00023_1","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1007\/s002140000235","volume":"105","author":"Ponec R.","year":"2001","journal-title":"Theor. Chem. Acc."},{"key":"jp057320vb00024\/jp057320vb00024_1","doi-asserted-by":"crossref","first-page":"1790","DOI":"10.1021\/om0344067","volume":"23","author":"Ponec R.","year":"2004","journal-title":"Organometallics"},{"key":"jp057320vb00025\/jp057320vb00025_1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00026\/jp057320vb00026_1","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"Stephens P. J.","year":"1994","journal-title":"J. Phys. Chem."},{"key":"jp057320vb00027\/jp057320vb00027_1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"jp057320vb00028\/jp057320vb00028_1","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"M\u00f8ller C.","year":"1934","journal-title":"Phys. Rev."},{"key":"jp057320vb00029\/jp057320vb00029_1","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","author":"Woon D. E.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00029\/jp057320vb00029_2","doi-asserted-by":"crossref","first-page":"514","DOI":"10.1016\/0009-2614(96)00917-7","volume":"260","author":"Davidson E. R.","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"jp057320vb00029\/jp057320vb00029_3","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning T. H., Jr.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00029\/jp057320vb00029_4","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","author":"Kendall R. A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00029\/jp057320vb00029_5","doi-asserted-by":"crossref","first-page":"7410","DOI":"10.1063\/1.466884","volume":"100","author":"Peterson K. A.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00029\/jp057320vb00029_6","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/S0166-1280(96)80048-0","volume":"388","author":"Wilson A.","year":"1997","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"jp057320vb00030\/jp057320vb00030_1","volume-title":"Gaussian 03, revision B.05","author":"Frisch M. J.","year":"2004"},{"key":"jp057320vb00031\/jp057320vb00031_1","doi-asserted-by":"crossref","first-page":"2822","DOI":"10.1063\/1.477924","volume":"110","author":"Montgomery J. A.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00031\/jp057320vb00031_2","doi-asserted-by":"crossref","first-page":"6532","DOI":"10.1063\/1.481224","volume":"112","author":"Montgomery J. A.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00032\/jp057320vb00032_1","volume-title":"ADF2003"},{"key":"jp057320vb00033\/jp057320vb00033_1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"Te Velde G.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"jp057320vb00034\/jp057320vb00034_1","doi-asserted-by":"crossref","first-page":"4864","DOI":"10.1021\/j100191a027","volume":"96","author":"Bickelhaupt F. M.","year":"1992","journal-title":"J. Phys. Chem."},{"key":"jp057320vb00035\/jp057320vb00035_1","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"jp057320vb00036\/jp057320vb00036_1","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","volume":"33","author":"Perdew J. P.","year":"1986","journal-title":"Phys. Rev. B"},{"key":"jp057320vb00037\/jp057320vb00037_1","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1016\/0092-640X(81)90004-8","volume":"26","author":"Snijders J. G.","year":"1982","journal-title":"J. At. Data Nucl. Data Tables"},{"key":"jp057320vb00038\/jp057320vb00038_1","doi-asserted-by":"crossref","first-page":"1142","DOI":"10.1002\/jcc.10255","volume":"24","author":"van Lenthe E.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"jp057320vb00039\/jp057320vb00039_1","doi-asserted-by":"crossref","first-page":"394","DOI":"10.1088\/0031-8949\/34\/5\/007","volume":"34","author":"Chang C.","year":"1986","journal-title":"Phys. Scr."},{"key":"jp057320vb00039\/jp057320vb00039_2","doi-asserted-by":"crossref","first-page":"2799","DOI":"10.1088\/0022-3700\/19\/18\/011","volume":"19","author":"Heully J.-L.","year":"1986","journal-title":"J. Phys. B"},{"key":"jp057320vb00039\/jp057320vb00039_3","doi-asserted-by":"crossref","first-page":"4597","DOI":"10.1063\/1.466059","volume":"99","author":"van Lenthe E.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00039\/jp057320vb00039_4","doi-asserted-by":"crossref","first-page":"6505","DOI":"10.1063\/1.472460","volume":"105","author":"van Lenthe J. G.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"jp057320vb00039\/jp057320vb00039_5","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1002\/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U","volume":"57","author":"van Lenthe E.","year":"1996","journal-title":"Int. J. Quantum Chem."},{"key":"jp057320vb00040\/jp057320vb00040_1","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/0301-0104(73)80059-X","author":"Baerends E. J.","year":"1973","journal-title":"Chem. Phys."},{"key":"jp057320vb00041\/jp057320vb00041_1","volume-title":"The Netherlands","author":"Krijn J.","year":"1984"},{"key":"jp057320vb00042\/jp057320vb00042_1","unstructured":"Girones, X.; Ponec, R.; Roithova, J.WBader 1.0; 2000."},{"key":"jp057320vb00044\/jp057320vb00044_1","volume-title":"Gaussian 98, revision A7","author":"Frisch M. J.","year":"1999"},{"key":"jp057320vb00045\/jp057320vb00045_1","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/0166-1280(94)04053-U","volume":"338","author":"Fau S.","year":"1995","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"jp057320vb00046\/jp057320vb00046_1","doi-asserted-by":"crossref","first-page":"7939","DOI":"10.1021\/ja00046a066","volume":"114","author":"Jemmis E. D.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"jp057320vb00047\/jp057320vb00047_1","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1016\/0009-2614(92)80092-P","volume":"200","author":"Subramanian G.","year":"1992","journal-title":"Chem. Phys. Lett."},{"key":"jp057320vb00048\/jp057320vb00048_1","doi-asserted-by":"crossref","first-page":"1083","DOI":"10.1016\/0040-4020(68)88057-3","volume":"24","author":"Wiberg K. B.","year":"1968","journal-title":"Tetrahedron"},{"key":"jp057320vb00050\/jp057320vb00050_1","doi-asserted-by":"crossref","first-page":"684","DOI":"10.1139\/v04-045","volume":"82","author":"Kalemos A.","year":"2004","journal-title":"Can. J. Chem."},{"key":"jp057320vb00051\/jp057320vb00051_1","doi-asserted-by":"crossref","first-page":"2921","DOI":"10.1021\/om020311d","volume":"21","author":"Frenking G.","year":"2002","journal-title":"Organometallics"},{"key":"jp057320vb00052\/jp057320vb00052_1","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed A. E.","year":"1988","journal-title":"Chem. Rev."},{"key":"jp057320vb00053\/jp057320vb00053_1","doi-asserted-by":"crossref","first-page":"262","DOI":"10.1002\/ange.19840960405","volume":"96","author":"Kutzelnigg W.","year":"1984","journal-title":"Angew. Chem."},{"key":"jp057320vb00054\/jp057320vb00054_1","doi-asserted-by":"crossref","first-page":"8206","DOI":"10.1002\/ange.200602552","volume":"118","author":"Tonner R.","year":"2006","journal-title":"Angew. Chem."},{"key":"jp057320vb00055\/jp057320vb00055_1","doi-asserted-by":"crossref","first-page":"1293","DOI":"10.1016\/S0277-5387(00)86526-2","volume":"8","author":"Walker J. D.","year":"1989","journal-title":"Polyhedron"},{"key":"jp057320vb00055\/jp057320vb00055_2","first-page":"829","volume":"211","author":"Jensen W. P.","year":"1996","journal-title":"Kristallogr."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp057320v","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,12]],"date-time":"2024-02-12T10:17:25Z","timestamp":1707733045000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp057320v"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,3,24]]},"references-count":71,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2007,4,1]]}},"alternative-id":["10.1021\/jp057320v"],"URL":"https:\/\/doi.org\/10.1021\/jp057320v","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,3,24]]}}}