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R.","year":"1988"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b10819"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b09016"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202015669"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.1c09505"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00251"},{"key":"ref40\/cit40","unstructured":"In order to\ndetermine if we could\nobtain better agreement between experimental and calculated g values,\nwe used a variety of different functionals and the CASSCF\/NEVPT2 method.\nFrom our calculations with different functionals, we observe that\nfunctionals with a large percentage of Hartree\u2013Fock exchange\n(B3LYP and PBE0) tend to show a larger spread in g values for both\ncomplexes, while functionals that have reduced (or lack) Hartree\u2013Fock\nexchange (TPSSh, BP86, and M06L) show a smaller spread in g values.\nThe use of a structural model of 1-OH derived from the X-ray structure\ncoordinates (with only the positions of the hydrogen atoms optimized\nusing DFT methods) yielded g values essentially identical to those\ncalculated for a model developed by optimizing the positions of all\natoms using DFT methods. The use of the CASSCF\/NEVPT2 method led to\nlarger g anisotropy for both systems. Overall, all methods examined\npredict similar g anisotropy for 1-OH and 1-NO3, in contrast to the experiment. We also attempted\nto generate alternate models for 1-OH that included one\nor two axial ligands. However, all axial ligands dissociated during\nthe DFT geometry optimization procedure for such complexes. Thus,\nthe basis for the discrepancy between calculated and experimental  g values remains unclear at present."},{"key":"ref41\/cit41","unstructured":"The TD-DFT calculations for 1-NO3 and 1-OH consistently overestimate\nthe energy of the dyz-L\u03c0 to L\u03c0-dyz charge-transfer transition. In each case, the calculated transition\nenergy is \u223c2500 cm\u20131 higher than the experimental\nband. Such a systematic error is both not uncommon in TD-DFT computations\nof transition-metal complexes and also is near the expected range\nof accuracy for this method. In addition, the dyz-L\u03c0\nto L\u03c0-dyz charge-transfer transition for all three\ncomplexes (1-NO3, 1-OH, and 2) are overestimated by roughly a factor of two. The intensity,\nand energies, of these charge-transfer bands should be very sensitive\nto the composition of these MOs and could also be influenced by the\nsolvent."}],"container-title":["Journal of the American Chemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.2c02454","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.2c02454","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T02:25:40Z","timestamp":1682475940000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jacs.2c02454"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,29]]},"references-count":41,"journal-issue":{"issue":"27","published-print":{"date-parts":[[2022,7,13]]}},"alternative-id":["10.1021\/jacs.2c02454"],"URL":"https:\/\/doi.org\/10.1021\/jacs.2c02454","relation":{},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,29]]}}}