Tris(1,10-phenanthroline-κ2N,N′)zinc(II) chloride 2-phenyl-4-selenazole-5-carboxylate decahydrate

Shen, Jin-Bei; Lv, Xin; Chen, Ji-Fei; Zhou, Yufeng; Zhao, Guoliang

doi:10.1107/s1600536811000729

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Cited by 3 publications

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“…Interested in this field, we have been engaged in a major effort directed toward the development of syntheses of new selenazole carboxylic acid and their transition metal complexes. In a few of articles we have reported our partial research results (Zhao et al, 2010;Shen et al, 2011). Herein,we crystallize the organic ligand 2-phenyl-4-selenazole carboxylic acid.…”

Section: Data Collectionmentioning

confidence: 99%

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2-Phenyl-1,3-selenazole-4-carboxylic acid

Shen

Chen

et al. 2011

Acta Cryst E

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Section: Data Collectionmentioning

confidence: 99%

“…For the synthesis, see: Zhao et al (2010). For related structures, see: Srivastava & Robins (1983); Boritzki et al (1985); Shen et al (2011).…”

Section: Related Literaturementioning

confidence: 99%

2-Phenyl-1,3-selenazole-4-carboxylic acid

Shen

Chen

et al. 2011

Acta Cryst E

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Improved Infrared Spectra Prediction by DFT from a New Experimental Database

Katari

Nicol

Steinmetz

et al. 2017

Chemistry A European J

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This work aims to improve the computation of infrared spectra of gas-phase cations using DFT methods. Experimental infrared multiple photon dissociation (IRMPD) spectra for ten Zn and Ru organometallic complexes have been used to provide reference data for 64 vibrational modes in the 900-2000 cm range. The accuracy of the IR vibrational frequencies predicted for these bands has been assessed over five DFT functionals and three basis sets. The functionals include the popular B3LYP and M06-2X hybrids and the range-separated hybrids (RSH) CAM-B3LYP, LC-BLYP, and ωB97X-D. B3LYP gives the best mean absolute error (MAE) and root-mean-square error (RMSE) values of 7.1 and 9.6 cm , whilst the best RSH functional, ωB97X-D, gives 12.8 and 16.6 cm , respectively. Using linear correlations instead of scaling factors improves the prediction accuracy significantly for all functionals. Experimental and computed spectra for a single complex can show significant differences even when the molecular structure is calculated correctly, and a means of defining confidence limits for any given computed structure is also provided.

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