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  1. No Access

    Article

    Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study

    The effect of alkylphosphanyl substitutions on the PNP scaffold toward ethylene tri-/tetramerization has been explained using density functional theory (DFT). Our calculations show that different alkylphosphan...

    Haonan Fan, Fakhre Alam, Biaobiao Hao, **g Ma… in Theoretical Chemistry Accounts (2022)

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    Article

    Synthesis, crystal structure, redox property, and cytotoxic activity of a dinuclear cobalt(II) complex bearing a tetradentate benzimidazole ligand

    A tetradentate benzimidazole ligand cis,cis,cis,cis-2,2′,2″,2‴-(cyclopentane-1,2,3,4-tetrayl)tetrakis(1H-benzo[d]imidazole) (cttb) and its dinuclear cobalt(II) complex [Co2(cttb)Cl4]·2DMF·H2O have been synthesize...

    Rong-Kai Pan, Jiang-Li Song, Guo-Bi Li… in Monatshefte für Chemie - Chemical Monthly (2019)

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    Article

    Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes

    Rapid and accurate evaluation of the O–H···O interaction energies is important because the O–H···O hydrogen bonds are ubiquitous in biosystems. In this paper, the polarizable dipole–dipole interaction model is...

    Jiao-Jiao Hao, Shu-Shi Li, **ao-Nan Jiang, **ao-Lei Li… in Theoretical Chemistry Accounts (2014)

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    Article

    Theoretical studies of the spectroscopic properties of blue emitting iridium complexes

    Electronic structures, absorptions and emissions of a series of (ppy)2Ir(acac) derivatives (ppy = 2- phenylpyridine; acac = acetoylacetonate) with fluoro substituent on ppy ligands were investigated theoretically...

    Tao Liu, Bao-Hui **a, **n Zhou, Qing-Chuan Zheng… in Theoretical Chemistry Accounts (2008)

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    Article

    Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2−

    Theoretical calculation of95Mo-NMR chemical shifts for [MoO4−n S n ]2− (n=0−4) compounds is reported here for the first time on the basis of Fenske-Hall method and Sum-Over-State...

    Sun Yue-ming, Zhu Long-geng, You **ao-zeng, Jiang Yuang-sheng in Theoretica chimica acta (1992)