{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T15:43:14Z","timestamp":1792078994719,"version":"4.4.0"},"reference-count":57,"publisher":"American Chemical Society (ACS)","issue":"11","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Am. Chem. Soc."],"published-print":{"date-parts":[[2002,3,1]]},"DOI":"10.1021\/ja0162764","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T04:49:41Z","timestamp":1027658981000},"page":"2709-2722","source":"Crossref","is-referenced-by-count":90,"title":["Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects"],"prefix":"10.1021","volume":"124","author":[{"given":"Martin","family":"Kaupp","sequence":"first","affiliation":[{"name":"Contribution from the Institut f\u00fcr Anorganische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014, University of Helsinki, Finland, Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia, and Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christian","family":"Remenyi","sequence":"additional","affiliation":[{"name":"Contribution from the Institut f\u00fcr Anorganische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014, University of Helsinki, Finland, Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia, and Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juha","family":"Vaara","sequence":"additional","affiliation":[{"name":"Contribution from the Institut f\u00fcr Anorganische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014, University of Helsinki, Finland, Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia, and Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Olga L.","family":"Malkina","sequence":"additional","affiliation":[{"name":"Contribution from the Institut f\u00fcr Anorganische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014, University of Helsinki, Finland, Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia, and Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir G.","family":"Malkin","sequence":"additional","affiliation":[{"name":"Contribution from the Institut f\u00fcr Anorganische Chemie, Universit\u00e4t W\u00fcrzburg, Am Hubland, D-97074 W\u00fcrzburg, Germany, Department of Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014, University of Helsinki, Finland, Computing Center, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia, and Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska Cesta 9, SK-84236 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2002,2,22]]},"reference":[{"key":"ja0162764b00001\/ja0162764b00001_1","volume-title":"Chemistry of Quinoid Compounds","author":"Patai S.","year":"1974"},{"key":"ja0162764b00002\/ja0162764b00002_1","doi-asserted-by":"crossref","first-page":"5993","DOI":"10.1021\/ja00854a007","volume":"97","author":"Hales B. J.","year":"1975","journal-title":"J. Am. Chem. Soc."},{"key":"ja0162764b00003\/ja0162764b00003_1","volume-title":"EPR Spectra from Natural and Synthetic Quinones and Quinoids","author":"Pedersen J. A.","year":"1985"},{"key":"ja0162764b00004\/ja0162764b00004_1","doi-asserted-by":"crossref","first-page":"3912","DOI":"10.1063\/1.447174","volume":"80","author":"O'Malley P. J.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ja0162764b00005\/ja0162764b00005_1","doi-asserted-by":"crossref","first-page":"8288","DOI":"10.1021\/jp981952i","volume":"102","author":"Yang F.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ja0162764b00006\/ja0162764b00006_1","doi-asserted-by":"crossref","first-page":"7639","DOI":"10.1021\/j100131a037","volume":"97","author":"Burghaus O.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ja0162764b00007\/ja0162764b00007_1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1007\/BF03161893","volume":"14","author":"Nimz O.","year":"1998","journal-title":"Appl. Magn. Reson."},{"key":"ja0162764b00008\/ja0162764b00008_1","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1002\/mrc.1260331314","volume":"33","author":"MacMillan F.","year":"1995","journal-title":"Magn. Reson. Chem."},{"key":"ja0162764b00009\/ja0162764b00009_1","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1016\/0301-0104(95)00046-Q","volume":"194","author":"van der Est A.","year":"1995","journal-title":"Chem. Phys."},{"key":"ja0162764b00010\/ja0162764b00010_1","doi-asserted-by":"crossref","first-page":"8278","DOI":"10.1021\/jp9824611","volume":"102","author":"Kamlowski A.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ja0162764b00011\/ja0162764b00011_1","doi-asserted-by":"crossref","first-page":"9728","DOI":"10.1021\/jp002125w","volume":"104","author":"Zech S. G.","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ja0162764b00012\/ja0162764b00012_1","doi-asserted-by":"crossref","first-page":"9297","DOI":"10.1021\/bi971097d","volume":"36","author":"MacMillan F.","year":"1997","journal-title":"Biochemistry"},{"key":"ja0162764b00013\/ja0162764b00013_1","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1016\/S0006-3495(95)79936-2","volume":"69","author":"Isaacson R. A.","year":"1995","journal-title":"Biophys. J."},{"key":"ja0162764b00014\/ja0162764b00014_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF03162067","volume":"17","author":"Review","year":"1999","journal-title":"Appl. Magn. Reson."},{"key":"ja0162764b00015\/ja0162764b00015_1","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1146\/annurev.biophys.26.1.495","volume":"26","author":"Review","year":"1997","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"ja0162764b00016\/ja0162764b00016_1","first-page":"424","volume":"271","year":"1963","journal-title":"J. Proc. R. Soc. A"},{"key":"ja0162764b00017\/ja0162764b00017_1","doi-asserted-by":"crossref","first-page":"3655","DOI":"10.1063\/1.1725790","volume":"41","author":"Zandstra P. J.","year":"1964","journal-title":"J. Chem. Phys."},{"key":"ja0162764b00018\/ja0162764b00018_1","doi-asserted-by":"crossref","first-page":"1022","DOI":"10.1246\/bcsj.43.1022","volume":"43","author":"Yonezawa T.","year":"1970","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"ja0162764b00019\/ja0162764b00019_1","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1016\/S0301-0104(99)00069-5","volume":"243","author":"Engstr\u00f6m M.","year":"1999","journal-title":"Chem. Phys."},{"key":"ja0162764b00020\/ja0162764b00020_1","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1016\/0301-0104(89)80038-2","volume":"132","author":"Angstl R.","year":"1989","journal-title":"Chem. Phys."},{"key":"ja0162764b00021\/ja0162764b00021_1","doi-asserted-by":"crossref","first-page":"10713","DOI":"10.1021\/ja00148a013","volume":"117","author":"Un S.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ja0162764b00022\/ja0162764b00022_1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1016\/S0301-0104(97)00104-3","volume":"219","author":"Kn\u00fcpling M.","year":"1996","journal-title":"Chem. Phys."},{"key":"ja0162764b00023\/ja0162764b00023_1","doi-asserted-by":"crossref","first-page":"3905","DOI":"10.1063\/1.474747","volume":"107","author":"T\u00f6rring J. T.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ja0162764b00024\/ja0162764b00024_1","doi-asserted-by":"crossref","first-page":"9206","DOI":"10.1021\/ja000984s","volume":"122","author":"Malkina O. L.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"ja0162764b00025\/ja0162764b00025_1","unstructured":"i.e., deviations from the free-electron value are provided in units of 10-6."},{"key":"ja0162764b00026\/ja0162764b00026_1","volume-title":"Theoretical Foundations of Electron Spin Resonance","author":"Harriman J. E.","year":"1978"},{"key":"ja0162764b00027\/ja0162764b00027_1","volume-title":"Canada","author":"Lushington G. Ph.D.","year":"1991"},{"key":"ja0162764b00028\/ja0162764b00028_1","doi-asserted-by":"crossref","first-page":"5898","DOI":"10.1021\/ja00092a046","volume":"116","author":"Malkin V. G.","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ja0162764b00030\/ja0162764b00030_1","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1016\/0009-2614(96)00119-4","volume":"251","author":"Hess B. A.","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"ja0162764b00031\/ja0162764b00031_1","volume-title":"Atomic Spin\u2212Orbit Mean-Field Integral Program","author":"The","year":"1996"},{"key":"ja0162764b00032\/ja0162764b00032_1","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/S0009-2614(98)00998-1","volume":"296","author":"Malkina O. L.","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"ja0162764b00033\/ja0162764b00033_1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1063\/1.1330208","volume":"114","author":"Vaara J.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ja0162764b00034\/ja0162764b00034_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":"ja0162764b00035\/ja0162764b00035_1","volume-title":"A.9","author":"Frisch M. J.","year":"1998"},{"key":"ja0162764b00036\/ja0162764b00036_1","doi-asserted-by":"crossref","first-page":"1431","DOI":"10.1080\/00268979300103121","volume":"80","author":"Bergner A.","year":"1993","journal-title":"Mol. Phys."},{"key":"ja0162764b00037\/ja0162764b00037_1","doi-asserted-by":"crossref","first-page":"560","DOI":"10.1139\/v92-079","volume":"70","author":"Godbout N.","year":"1992","journal-title":"Can. J. Chem."},{"key":"ja0162764b00038\/ja0162764b00038_1","volume-title":"in Density Functional Methods in Chemistry","author":"deMon","year":"1991"},{"key":"ja0162764b00039\/ja0162764b00039_1","doi-asserted-by":"crossref","first-page":"3388","DOI":"10.1021\/jp963060t","volume":"101","author":"Schreckenbach G.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00040\/ja0162764b00040_1","volume-title":"NMR\u2212Basic Principles and Progress","volume":"23","author":"Kutzelnigg W.","year":"1990"},{"key":"ja0162764b00041\/ja0162764b00041_1","volume-title":"Approximate Atomic Functions","author":"Huzinaga S.","year":"1971"},{"key":"ja0162764b00043\/ja0162764b00043_1","doi-asserted-by":"crossref","first-page":"8995","DOI":"10.1063\/1.472729","volume":"105","author":"Olsson L.","year":"1996","journal-title":"J. Chem. Phys."},{"key":"ja0162764b00044\/ja0162764b00044_1","doi-asserted-by":"crossref","first-page":"6334","DOI":"10.1021\/jp971238l","volume":"101","author":"O'Malley P. J.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00045\/ja0162764b00045_1","doi-asserted-by":"crossref","first-page":"9496","DOI":"10.1021\/jp9720451","volume":"101","author":"Eriksson L. A.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00045\/ja0162764b00045_2","doi-asserted-by":"crossref","first-page":"3745","DOI":"10.1021\/jp984137b","volume":"103","author":"Himo F.","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00046\/ja0162764b00046_1","doi-asserted-by":"crossref","first-page":"7154","DOI":"10.1021\/jp971481k","volume":"101","author":"Grafton A. K.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00047\/ja0162764b00047_1","doi-asserted-by":"crossref","first-page":"4217","DOI":"10.1021\/jp980138s","volume":"102","author":"Nonella M.","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"ja0162764b00047\/ja0162764b00047_2","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1023\/A:1005935720437","volume":"55","author":"Nonella M.","year":"1998","journal-title":"Photosynth. Res."},{"key":"ja0162764b00048\/ja0162764b00048_1","doi-asserted-by":"crossref","first-page":"1230","DOI":"10.1021\/jp973400q","volume":"102","author":"Zhan C.-G.","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00049\/ja0162764b00049_1","doi-asserted-by":"crossref","unstructured":"The good hydrogen-bonding donor abilities are related to the large gas-phase acidity ofiPrOH, due to the stabilization of the conjugated base by negative hyperconjugation (see, e.g., Tu\u00f1\u00f3n, I.; Silla, E.; Pascual-Ahuir, J.L.J. Am. Chem. Soc.1993,115, 2226, and many references therein).","DOI":"10.1021\/ja00059a018"},{"key":"ja0162764b00050\/ja0162764b00050_1","doi-asserted-by":"crossref","first-page":"5080","DOI":"10.1021\/ja9737127","volume":"120","author":"van Dam P. J.","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"ja0162764b00051\/ja0162764b00051_1","volume-title":"Lebedev, Ya. S. in Modern Pulsed and Continuous Wave Electron Spin Resonance","author":"See","year":"1990"},{"key":"ja0162764b00052\/ja0162764b00052_1","doi-asserted-by":"crossref","first-page":"5149","DOI":"10.1021\/jp0006633","volume":"104","author":"Engstr\u00f6m M.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ja0162764b00053\/ja0162764b00053_1","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1007\/s002140050306","volume":"2","author":"Schreckenbach G.","year":"1998","journal-title":"Theor. Chem. Acc."},{"key":"ja0162764b00054\/ja0162764b00054_1","unstructured":"Kaupp, M.; Malkina, O. L.; Malkin, V. G. in:\u2009Encyclopedia ofComputational Chemistry; Schleyer, P. v. R., Ed.; Wiley-Interscience, New York, 1998; pp 1857\u22121866."},{"key":"ja0162764b00055\/ja0162764b00055_1","volume":"82","author":"For","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"ja0162764b00056\/ja0162764b00056_1","first-page":"909","volume":"411","author":"Jordan P.","year":"2001","journal-title":"Science"},{"key":"ja0162764b00059\/ja0162764b00059_1","volume-title":"Sweden","author":"Engstr\u00f6m M., Ph.D.","year":"2001"}],"container-title":["Journal of the American Chemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ja0162764","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,20]],"date-time":"2021-09-20T02:07:43Z","timestamp":1632103663000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ja0162764"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2002,2,22]]},"references-count":57,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2002,3,1]]}},"alternative-id":["10.1021\/ja0162764"],"URL":"https:\/\/doi.org\/10.1021\/ja0162764","relation":{},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2002,2,22]]}}}