Search Results - "Fang, De‐Cai"

Experimental and Computational Studies on the Reactivity of a Terminal Thorium Imidometallocene towards Organic Azides and Diazoalkanes by Ren, Wenshan, Zhou, Enwei, Fang, Bo, Hou, Guohua, Zi, Guofu, Fang, De-Cai, Walter, Marc D.

“…The reaction of the base‐free terminal thorium imido complex [{η5‐1,2,4‐(Me3C)3C5H2}2ThN(p‐tolyl)] (1) with p‐azidotoluene yielded irreversibly the…”
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A Base-Free Thorium-Terminal-Imido Metallocene: Synthesis, Structure, and Reactivity by Ren, Wenshan, Zi, Guofu, Fang, De-Cai, Walter, Marc D.

“…The synthesis, structure, and reactivity of a base‐free thorium terminal‐imido metallocene have been comprehensively studied. Treatment of thorium metallocenes…”
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Grinding-Triggered Single Crystal-to-Single Crystal Transformation of a Zinc(II) Complex: Mechanochromic Luminescence and Aggregation-Induced Emission Properties by Li, Sai, Wu, Min, Kang, Yang, Zheng, Han-Wen, Zheng, Xiang-Jun, Fang, De-Cai, Jin, Lin-Pei

“…We first report single crystal X-ray analysis of ground crystals of mechanochromic luminescence (MCL) that shows single crystal-to-single crystal…”
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Catalytic C–H Activation/C–C Coupling Reaction: DFT Studies on the Mechanism, Solvent Effect, and Role of Additive by Zhang, Lei, Fang, De-Cai

“…A series of density functional theory (DFT) experiments, employing the B3LYP+IDSCRF/BS1 and B3LYP+IDSCRF/DZVP methods, have been carried out for the…”
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Energy transfer between rare earths in layered rare-earth hydroxides by Feng, Pingping, Wang, Xinying, Zhao, Yushuang, Fang, De-Cai, Yang, Xiaojing

“…Energy transfer between rare earths in layered rare-earth hydroxides (LRHs) is worth the intensive study because the hydroxyls that act as the bridge…”
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The rational design of a highly sensitive and selective fluorogenic probe for detecting nitric oxide by Ma, Sufang, Fang, De-Cai, Ning, Baoming, Li, Minfeng, He, Lan, Gong, Bing

“…A rationally designed small-molecule fluorogenic probe for nitric oxide (NO) detection based on a new switching mechanism has been developed. Attaching a…”
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A Theoretical Study of Ene Reactions in Solution: A Solution-Phase Translational Entropy Model by Zhao, Liu, Li, Shi-Jun, Fang, De-Cai

“…Several density functional theory (DFT) methods, such as CAM‐B3LYP, M06, ωB97x, and ωB97xD, are used to characterize a range of ene reactions. The Gibbs free…”
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DFT Studies on the Mechanism of Palladium(IV)-Mediated C–H Activation Reactions: Oxidant Effect and Regioselectivity by Xing, Yan-Mei, Zhang, Lei, Fang, De-Cai

“…A series of density functional theory calculations have been employed to study the PdIV-mediated C–H activation in CD3CN solvent. B3LYP/DZVP, B3LYP/BS1, and…”
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DFT studies on the reaction mechanism of cis-dioxoruthenium(VI)-mediated alkene oxidation by Fang, De-Cai

“…Density functional theory (DFT) calculations with the B3LYP functionals elucidated the reactivity, and mechanism of cis -dioxoruthenium(VI)-mediated alkene…”
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Atomic and vibrational origins of mechanical toughness in bioactive cement during setting by Tian, Kun V., Yang, Bin, Yue, Yuanzheng, Bowron, Daniel T., Mayers, Jerry, Donnan, Robert S., Dobó-Nagy, Csaba, Nicholson, John W., Fang, De-Cai, Greer, A. Lindsay, Chass, Gregory A., Greaves, G. Neville

“…Bioactive glass ionomer cements (GICs) have been in widespread use for ∼40 years in dentistry and medicine. However, these composites fall short of the…”
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Pd(OAc)2‑Catalyzed C–H Activation/C–O Cyclization: Mechanism, Role of OxidantProbed by Density Functional Theory by Lian, Bing, Zhang, Lei, Chass, Gregory Adam, Fang, De-Cai

“…A series of density functional theory determinations have been carried out to characterize Pd(OAc)2-catalyzed C–H activation and subsequent intramolecular C–O…”
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Balancing the atomic waistline: Isodensity-based scrf radii for main-group elements and transition metals by Tao, Jia-Yuan, Mu, Wei-Hua, Chass, Gregory Adam, Tang, Ting-Hua, Fang, De-Cai

“…Toward cracking the problem of understanding, characterizing, and predicting “solvent‐effect” while the world awaits an effective explicit solvent model, we…”
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DFT Case Study on the Comparison of Ruthenium-Catalyzed C–H Allylation, C–H Alkenylation, and Hydroarylation by Zhang, Lei, Wang, Ling-Ling, Fang, De-Cai

“…Density functional calculations at the B3LYP-D3+IDSCRF/TZP-DKH­(-dfg) level of theory have been performed to understand the mechanism of ruthenium-catalyzed…”
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Multi-Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI-Catalysed Norbornadiene Alkyne Cycloadditions by Mu, Wei-Hua, Fang, De-Cai, Xia, Shu-Ya, Cheng, Rui-Jiao, Chass, Gregory A.

“…Chemoselectivities of five experimentally realised CpRuCl(PPh3)2/MeI‐catalysed couplings of 7‐azabenzo‐norbornadienes with selected alkynes were successfully…”
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Density Functional Theory Investigation of the Alkyl–Alkyl Negishi Cross‐Coupling Reaction Catalyzed by N‐Heterocyclic Carbene (NHC)–Pd Complexes by Chass, Gregory A., O'Brien, Christopher J., Hadei, Niloufar, Kantchev, Eric Assen B., Mu, Wei‐Hua, Fang, De‐Cai, Hopkinson, Alan C., Csizmadia, Imre G., Organ, Michael G.

“…Why bigger is better: A “steric wall” created by the N‐(2,6‐diisopropylphenyl) substituent on the bulky NHC ligand IPr…”
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Substrate-Controlled and Site-Selective [3+2] Cycloadditions of N-Heterocyclic Carbene Derived Ambident Dipoles by Cheng, Ying, Liu, Mei-Fang, Fang, De-Cai, Lei, Xue-Mei

“…2‐Aryl thiocarbamoyl benzimidazolium and imidazolinium inner salts derived from benzimidazole and imidazoline carbenes are unique ambident C‐C‐S and C‐C‐N…”
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Electronic Effect-Guided, Palladium-Catalyzed Regioselective B–H Activation and Multistep Diarylation of o‑Carboranes with Aryl Iodides by Mu, Wei-Hua, Liu, Wen-Zhu, Cheng, Rui-Jiao, Fang, De-Cai

“…Density functional theory calculations at IDSCRF-B3LYP/DZVP computational level were conducted on palladium-catalyzed regioselective B–H activation and…”
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Towards the rational design of palladium- N-heterocyclic carbene catalysts by a combined experimental and computational approach by O'Brien, Christopher J., Kantchev, Eric Assen B., Chass, Gregory A., Hadei, Niloufar, Hopkinson, Alan C., Organ, Michael G., Setiadi, David H., Tang, Ting-Hua, Fang, De-Cai

“…A combined experimental and computational approach towards the development of Pd–NHC catalysts is described. A range of benzimidazolylidinium ligands…”
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Synthesis of novel technetium-99m tricarbonyl-HBED-CC complexes and structural prediction in solution by density functional theory calculation by Shi, Shengyu, Yao, Lifeng, Li, Linlin, Wu, Zehui, Zha, Zhihao, Kung, Hank F, Zhu, Lin, Fang, De-Cai

“…HBED-CC ( -bis[2-hydroxy-5-(carboxyethyl)benzyl]ethylene diamine- -diacetic acid, ) is a common bifunctional chelating agent in preparation of…”
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Theoretical Exploration of Rh/Cu Cooperative Catalysis in C–H Allylation of Benzamide with 1,3-Diene by Yao, Li-Feng, Zhang, Lei, Fang, De-Cai

“…Density functional theory has been employed to study the mechanism of the Rh/Cu cooperative catalyzed C–H allylation of benzamide with 1,3-diene. The plausible…”
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