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Linking the character of the metal-ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin-orbit coupling
Názov Linking the character of the metal-ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin-orbit coupling Autor Novotný Jan Spoluautori Vícha Jan Bora Pankaj L. Repiský Michal Straka Michal Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Marek Radek Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 13, no. 8 (2017), p. 3586-3601 Jazyk dok. eng - angličtina Krajina US - Spojené štáty URL URL link Druh dok. rozpis článkov z periodík (rbx) Ohlasy SHAKOORIOSKOOIE, Mandieh - MENCELOGLU, Yusuf Z. - UNAL, Serkan - SOYTAS, Serap Hayat. Rapid Microwave-Assisted Synthesis of Platinum Nanoparticles Immobilized in Electrospun Carbon Nanofibers for Electrochemical Catalysis. In ACS APPLIED NANO MATERIALS. ISSN 2574-0970, 2018, vol. 1, no. 11, pp. 6236-6246. RUSAKOV, Yu. Yu. - RUSAKOVA, I. L. Relativistic heavy atom effect on C-13 NMR chemical shifts initiated by adjacent multiple chalcogens. In MAGNETIC RESONANCE IN CHEMISTRY. ISSN 0749-1581, 2018, vol. 56, no. 8, pp. 716-726. GORDON, Christopher P. - SHIRASE, Satoru - YAMAMOTO, Keishi - ANDERSEN, Richard A. - EISENSTEIN, Odile - COPERET, Christophe. NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d(0) group 4 metal complexes. In PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. ISSN 0027-8424, 2018, vol. 115, no. 26, pp. E5867-E5876. ROCCHIGIANI, Luca - FERNANDEZ-CESTAU, Julio - CHAMBRIER, Isabelle - HROBARIK, Peter - BOCHMANN, Manfred. Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/trans-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts. In JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. ISSN 0002-7863, 2018, vol. 140, no. 26, pp. 8287-8302. RUSAKOV, Yury Yu - RUSAKOVA, Irina L. - KRIVDIN, Leonid B. Relativistic heavy atom effect on the P-31 NMR parameters of phosphine chalcogenides. Part 1. Chemical shifts. In MAGNETIC RESONANCE IN CHEMISTRY. ISSN 0749-1581, 2018, vol. 56, no. 11, pp. 1061-1073. RUSAKOVA, Irina L. - KRIVDIN, Leonid B. Relativistic effects in the NMR spectra of compounds containing heavy chalcogens. In MENDELEEV COMMUNICATIONS. ISSN 0959-9436, 2018, vol. 28, no. 1, pp. 1-13. LI, Xinying - CAO, Xue. On the covalence in H-2 AuX (X = F-I). In INTERNATIONAL JOURNAL OF HYDROGEN ENERGY. ISSN 0360-3199, 2018, vol. 43, no. 3, pp. 1709-1717. GORDON, Christopher P. - YAMAMOTO, Keishi - SEARLES, Keith - SHIRASE, Satoru - ANDERSEN, Richard A. - EISENSTEIN, Odile - COPERET, Christophe. Metal alkyls programmed to generate metal alkylidenes by alpha-H abstraction: prognosis from NMR chemical shift. In CHEMICAL SCIENCE. ISSN 2041-6520, 2018, vol. 9, no. 7, pp. 1912-1918. SOJKA, Martin - NECAS, Marek - TOUSEK, Jaromir. Quantum chemical calculations of P-31 NMR chemical shifts of P-donor ligands in platinum(II) complexes. In JOURNAL OF MOLECULAR MODELING. ISSN 1610-2940, 2019, vol. 25, no. 11, pp. GORDON, Christopher P. - RAYNAUD, Christophe - ANDERSEN, Richard A. - COPERET, Christophe - EISENSTEIN, Odile. Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds. In ACCOUNTS OF CHEMICAL RESEARCH. ISSN 0001-4842, 2019, vol. 52, no. 8, pp. 2278-2289. KRIVDIN, Leonid B. Computational protocols for calculating C-13 NMR chemical shifts. In PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY. ISSN 0079-6565, 2019, vol. 112, no., pp. 103-156. TSIPIS, Athanassios C. Trans-philicity (trans-influence/trans-effect) ladders for square planar platinum(II) complexes constructed by Cl-35 NMR probe. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2019, vol. 40, no. 29, pp. 2550-2562. RUSAKOVA, Irina L. - RUSAKOV, Yuriy Yu. On the heavy atom on light atom relativistic effect in the NMR shielding constants of phosphine tellurides. In MAGNETIC RESONANCE IN CHEMISTRY. ISSN 0749-1581, 2019, vol. 57, no. 12, pp. 1071-1083. YANG, Huachao - BO, Zheng - YAN, Jianhua - CEN, Kefa. Influence of wettability on the electrolyte electrosorption within graphene-like nonconfined and confined space. In INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER. ISSN 0017-9310, 2019, vol. 133, no., pp. 416-425. RUSAKOV, Yuriy Yu. - RUSAKOVA, Irina L. Long-range relativistic heavy atom effect on H-1 NMR chemical shifts of selenium- and tellurium-containing compounds. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2019, vol. 119, no. 3, pp. KRIVDIN, Leonid B. Computational H-1 NMR: Part 2. Chemical applications. In MAGNETIC RESONANCE IN CHEMISTRY. ISSN 0749-1581, 2020, vol. 58, no. 1, pp. 5-14. Dostupné na: https://doi.org/10.1002/mrc.4896. MELO, Juan - MALDONADO, Alejandro F. - AUCAR, Gustavo A. Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations. In JOURNAL OF CHEMICAL INFORMATION AND MODELING. ISSN 1549-9596, 2020, vol. 60, no. 2, pp. 722-730. Dostupné na: https://doi.org/10.1021/acs.jcim.9b00912. LATYPOV, Shamil K. - KONDRASHOVA, Svetlana A. - POLYANCEV, Fedor M. - SINYASHIN, Oleg G. Quantum Chemical Calculations of P-31 NMR Chemical Shifts in Nickel Complexes: Scope and Limitations. In ORGANOMETALLICS. ISSN 0276-7333, 2020, vol. 39, no. 8, pp. 1413-1422. Dostupné na: https://doi.org/10.1021/acs.organomet.0c00127. VIESSER, Renan V. - TORMENA, Claudio F. Inverse halogen dependence in anion C-13 NMR. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2021, vol. 23, no. 4, pp. 3019-3030. Dostupné na: https://doi.org/10.1039/d0cp05891b. BATISTA, Patrick R. - DUCATI, Lucas C. - AUTSCHBACH, Jochen. Solvent effect on the Pt-195 NMR properties in pyridonate-bridged Pt-III dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2021, vol. 23, no. 22, pp. 12864-12880. Dostupné na: https://doi.org/10.1039/d0cp05849a. GLENT-MADSEN, Iben - REINHOLDT, Anders - BENDIX, Jesper - SAUER, Stephan P. A. Importance of Relativistic Effects for Carbon as an NMR Reporter Nucleus in Carbide-Bridged [RuCPt] Complexes. In ORGANOMETALLICS. ISSN 0276-7333, 2021, vol. 40, no. 10, pp. 1443-1453. Dostupné na: https://doi.org/10.1021/acs.organomet.1c00079. CASTRO, Abril C. - SWART, Marcel. Recent Advances in Computational NMR Spectrum Prediction. In COMPUTATIONAL TECHNIQUES FOR ANALYTICAL CHEMISTRY AND BIOANALYSIS, 2021, vol. 20, no., pp. 41-68. IGGO, Jonathan Ainsley - LUZYANIN, Konstantin V. Nuclear magnetic resonance spectroscopy. In Comprehensive Coordination Chemistry III, 2021-07-21, 1-9, pp. 3-43. Dostupné na: https://doi.org/10.1016/B978-0-08-102688-5.00002-7. MUSSO, Janis - SCHOWNER, Roman - FALIVENE, Laura - FREY, Wolfgang - CAVALLO, Luigi - BUCHMEISER, Michael R. Predicting Catalytic Activity from C-13(CH) Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes. In CHEMCATCHEM. ISSN 1867-3880, 2022, vol. 14, no. 3, pp. Dostupné na: https://doi.org/10.1002/cctc.202101510. ZAPATA-ESCOBAR, A.D. - MALDONADO, A.F. - AUCAR, G.A. The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, DEC 22 2022, vol. 126, no. 50, p. 9519-9534. Dostupné na: https://doi.org/10.1021/acs.jpca.2c05604. SAMULTSEV, D.O. - SEMENOV, V.A. - RUSAKOVA, I.L. - KRIVDIN, L.B. Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes-Part 2: Nitrogen-Coordinated Complexes of Cobalt. In INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. NOV 2022, vol. 23, no. 21. Dostupné na: https://doi.org/10.3390/ijms232113178. ANDRADE, T.F.C.B.D. - SANTOS, H.F.D. - GUERRA, C.F. - PASCHOAL, D.F.S. Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, AUG 18 2022, vol. 126, no. 32, p. 5434-5448. Dostupné na: https://doi.org/10.1021/acs.jpca.2c01617. TITOVA, Y.Y. - SCHMIDT, F.K. What SUP27/SUPAl NMR spectroscopy can offer to study of multicomponent catalytic hydrogenation systems. In JOURNAL OF ORGANOMETALLIC CHEMISTRY. ISSN 0022-328X, SEP 15 2022, vol. 975. Dostupné na: https://doi.org/10.1016/j.jorganchem.2022.122410. KRIVDIN, L.B. Computational SUP1/SUPH and SUP13/SUPC NMR in structural and stereochemical studies. In MAGNETIC RESONANCE IN CHEMISTRY. ISSN 0749-1581, AUG 2022, vol. 60, no. 8, p. 733-828. Dostupné na: https://doi.org/10.1002/mrc.5260. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2017 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1021/acs.jctc.7b00444 
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Názov súboru Prístup Veľkosť Stiahnuté Typ Licence Linking the character of the metal-ligand bond .....pdf Neprístupný/archív 7.1 MB 1 Vydavateľská verzia rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2017 2016 5.245 Q1 2.711 Q1
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