Evaluation of theoretical functionals for structural and vibrational energy predictions on organo-rhenium(VII) oxides

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• 作者：Stefan Huber ; Alexander Pö ; thig ; Wolfgang A. Herrmann ; ^{wolfgangherrmann@ch.tum.de" class="auth_mail} ; Fritz E. Kü ; hn ; ^{fritz.kuehn@ch.tum.de" class="auth_mail}
• 关键词：Ethyltrioxorhenium ; Methyltrioxorhenium ; Xylyltrioxorhenium ; Functional comparison ; DFT
• 刊名：Journal of Organometallic Chemistry
• 出版年：15 June, 2014
• 年：2014
• 卷：760
• 期：Complete
• 页码：156-160
• 全文大小：1503 K

文摘

The crystal structure of xylyltrioxorhenium has been determined and the applicability of the hybrid density functionals B3LYP, O3LYP, M06 and the gradient-corrected PBEPBE functional for predicting ground state geometries and vibrational energies of selected alkyl- and aryl Re(VII) trioxo compounds were evaluated. Different combinations of ECPs and basis sets (Stuttgart/Dresden 1997, LANL2DZ/LANL2TZ, 6-31G(d), 6-311聽+聽G(d,p)) were examined. A combination of the split valence triple-味 basis set 6-311聽+聽G(d,p) with LANL2ZZ and O3LYP provided to be most appropriate, while BPEBPE produced inferior results.