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1
-
-
0001001584
-
-
The number 7 refers to the so-called Enemark-Feltham electron count, which is the sum of the numbers of the metal d and NO π* electrons; see, Wiley: New York and refereneces therein, E. I., Lever, A. B. P., Eds
-
The number 7 refers to the so-called Enemark-Feltham electron count, which is the sum of the numbers of the metal d and NO π* electrons; see Westcott, B. L.; Enemark, J. H. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; Wiley: New York, 1999; Vol. 2, pp 403 - 450, and refereneces therein.
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0036555568
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x structures, see
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Wyllie, G.R.A.1
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3
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0002304609
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NO biology: Ignarro, L., Ed.; Academic: San Diego, CA
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NO biology: Nitric Oxide: Biology and Pathobiology; Ignarro, L., Ed.; Academic: San Diego, CA, 2000; pp 3 - 19.
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7
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70349778562
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Reviews on DFT calculations on nitrosyls: Solomon, E. I.; Scott, R. A.,; King, R. B., Eds.; John Wiley & Sons, Ltd: Chichester, U.K.
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Reviews on DFT calculations on nitrosyls: Ghosh, A.; Hopmann, K. H.; Conradie, J. In Computational Inorganic and Bioinorganic Chemistry; Solomon, E. I.; Scott, R. A.,; King, R. B., Eds.; John Wiley & Sons, Ltd: Chichester, U.K., 2009; pp 389 - 410.
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Ghosh, A.1
Hopmann, K.H.2
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11
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Praneeth, V.K.K.1
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34548273094
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D'Addario, S.; Demartin, F.; Grossi, L.; Iapalucci, M. C.; Laschi, F.; Longoni, G.; Zanello, P. Inorg. Chem. 1993, 32, 1153-1160
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0034335565
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Sanina, N. A.; Chuev, I. I.; Aldoshin, S. M.; Ovanesyan, N. S.; Strelets, V. V.; Geleti, Yu. V. Russ. Chem. Bull. 2000, 49, 444-451
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Hopmann, K. H.; Conradie, J.; Ghosh, A. J. Phys. Chem. B 2009, 113, 10540-10547
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The OPTX exchange functional
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The OPTX exchange functional: Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412
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Handy, N.C.1
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0345491105
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The LYP correlation functional
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The LYP correlation functional: Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
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By comparison, carbonyl tilting and bending has been much more thoroughly studied by computational means
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By comparison, carbonyl tilting and bending has been much more thoroughly studied by computational means: Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363-6367
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Ghosh, A.1
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z2 orbital (the z direction being identified with the FeNO axis)
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z2 orbital (the z direction being identified with the FeNO axis): Franz, K. J.; Lippard, S. J. J. Am. Chem. Soc. 1999, 121, 10504-10512
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Wanat, A.; Schneppensieper, T.; Stochel, G.; van Eldik, R.; Bill, E.; Wieghardt, K. Inorg. Chem. 2002, 41, 4-10
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ChemCraft. http://www.chemcraftprog.com.
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84906393926
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note
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z2(2) in Figures 5 and 6, are destabilized by FeNO bending.
-
-
-
-
43
-
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0002257725
-
-
As to the wisdom of attempting to explain such a subtle domain of results, we cannot do better than quote Hoffmann's advice:, I can only give you the advice: try, please try. Take the existential plunge, the hazard of proving an explanation. Do numerical experiments to probe your wild notion, to be sure, but don't be afraid, forward a simple explanation.
-
As to the wisdom of attempting to explain such a subtle domain of results, we cannot do better than quote Hoffmann's advice: Hoffmann, R. J. Mol. Struct.: THEOCHEM 1998, 428, 1-6 I can only give you the advice: try, please try. Take the existential plunge, the hazard of proving an explanation. Do numerical experiments to probe your wild notion, to be sure, but don't be afraid, forward a simple explanation.
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Hoffmann, R.1
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44
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0029168628
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7 units, see, for example
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7 units, see, for example: Brown, C. A.; Pavlovsky, M. A.; Westre, T. E.; Zhang, Y.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1995, 117, 715-732
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Hedman, B.5
Hodgson, K.O.6
Solomon, E.I.7
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45
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0036644430
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Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N.; Sellmann, D.; Wieghardt, K. Inorg. Chem. 2002, 41, 3444-3456
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Li, M.1
Bonnet, D.2
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Blum, N.6
Sellmann, D.7
Wieghardt, K.8
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46
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Garcia Serres, R.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2004, 126, 5138-5153
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Garcia Serres, R.1
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Neese, F.6
Wieghardt, K.7
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