Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of novel mononuclear Re(V) complex with imidazole-derived ligand

Inorganic Chemistry Communications

Volumn 14, Issue 9, 2011, Pages 1358-1361

  MacHura, B ^a   Wolff, M ^a   Palion, J ^a   Kruszynski, R ^b  

^a UNIVERSITY OF SILESIA   (Poland)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

2 Hydroxymethylbenzimidazole; DFT and TDDFT calculations; Oxorhenium(V) complexes; UV Vis spectrum; X ray structure

Indexed keywords

EID: 79960834180     PISSN: 13877003     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.inoche.2011.05.020     Document Type: Article

References (29)

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18. Hydrogen bond parameters; hydrogen bond donor (D), hydrogen bond acceptor A, D-H distance [Å], H•••A distance [Å], D•••A distance [Å], D-H•••A angle [°]: N(2), O(99), 0.86, 2.22, 2.937(5), 140.2; O(99), Br(99), 0.79, 2.49, 3.265(5), 169.3; O(99), Br(99)#(1: -x, 1-y, 1-z), 0.91, 2.51, 3.415(4), 177.0; C(6), O(2), 0.93, 2.33, 3.151(4), 147.6; C(12), Br(1), 0.93, 2.83, 3.682(4), 152.3; C(20), O(2), 0.93, 2.34, 3.137(4), 143.7; C(36), Br(1), 0.93, 2.85, 3.703(3), 153.0; C(41), Br(1)#(- 1 + x, y, z), 0.93, 2.90, 3.630(5), 136.6.
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25. Calculated bond lengths [Å]: Selected bond lengths [Å]: Re(1)-O(1) 1.685; Re(1)-O(2) 1.973; Re(1)-N(1) 2.178; Re(1)-Br(1) 2.543; Re(1)-P(1) 2.589; Re(1)-P(2) 2.595. Calculated Bond angles [°]: O(1)-Re(1)-O(2) 163.48; O(1)-Re(1)-N(1) 89.56; O(2)-Re(1)-N(1) 73.93; O(1)-Re(1)-Br(1) 103.83; O(2)-Re(1)-Br(1) 92.68; N(1)-Re(1)-Br(1) 166.60; O(1)-Re(1)-P(1) 93.60; O(2)-Re(1)-P(1) 87.50; N(1)-Re(1)-P(1) 91.04; Br(1)-Re(1)-P(1) 88.51; O(1)-Re(1)-P(2) 92.50; O(2)-Re(1)-P(2) 86.92; N(1)-Re(1)-P(2) 89.97; Br(1)-Re(1)-P(2) 89.10; P(1)-Re(1)-P(2) 173.83.
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28. Electronic spectra were measured on a spectrophotometer Lab Alliance UV-VIS/8500 in the range 1000-200nm in methanol solution.
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