S K-edge XAS and DFT calculations on square-planar NiII-thiolate complexes: Effects of active and passive H-bonding

Inorganic Chemistry

Volumn 46, Issue 23, 2007, Pages 9655-9660

  Dey, Abhishek ^a   Green, Kayla N ^c   Jenkins, Roxanne M ^c   Jeffrey, Stephen P ^c   Darensbourg, Marcetta ^c   Hodgson, Keith O ^a,b   Hedman, Britt ^b   Solomon, Edward I ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84961981688     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic7006292     Document Type: Article

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41. 2O solvents.
42. II centers and four thiolates.
43. 2O water molecules were added near the complex and gave the same electronic structure description. Also, two different starting structures were used for these optimizations, one where the water molecules were above the S-Ni-S plane and another where they were in the plane. Both starting structures optimized to the same final geometry presented in the text. Restricting the water molecules to stay in the S-Ni-S plane resulted in a structure that was 2.5 kcal/mol higher in energy.
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45. 2Ni is weak, consistent with experimental results.
46. This is also indicated in the calculated H-bonding energy, which is -2.6 kcal/mol and -1.9 kcal/mol for π and σ orientations, respectively.
47. 3d orbital. Thus, the total donation from the σ donor orbital is higher.
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