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Relativistic spin-orbit heavy atom on the light atom NMR chemical shifts: General trends across the periodic table explained
Title Relativistic spin-orbit heavy atom on the light atom NMR chemical shifts: General trends across the periodic table explained Author Vícha Jan Co-authors Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Repiský Michal Marek Radek Straka Michal Source document Journal of Chemical Theory and Computation. Vol. 14, no. 6 (2018), p. 3025-3039 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations FIELD-THEODORE, Terri E. - OLEJNICZAK, Malgorzata - JASZUNSKI, Michal - WILSON, David J. D. NMR shielding constants in group 15 trifluorides. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2018, vol. 20, no. 35, pp. 23025-23033. 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. 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. MULLANE, Kimberly C. - HROBARIK, Peter - CHEISSON, Thibault - MANOR, Brian C. - CARROLL, Patrick J. - SCHELTER, Eric J. C-13 NMR Shifts as an Indicator of U-C Bond Covalency in Uranium(VI) Acetylide Complexes: An Experimental and Computational Study. In INORGANIC CHEMISTRY. ISSN 0020-1669, 2019, vol. 58, no. 7, pp. 4152-4163. FRANZKE, Yannick J. - WEIGEND, Florian. NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 2, pp. 1028-1043. 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. ARIAI, Jama - SAIELLI, Giacomo. "Through-Space" Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids. In CHEMPHYSCHEM. ISSN 1439-4235, 2019, vol. 20, no. 1, pp. 108-115. 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. PIETRASIAK, Ewa - GORDON, Christopher P. - COPERET, Christophe - TOGNI, Antonio. Understanding Te-125 NMR chemical shifts in disymmetric organo-telluride compounds from natural chemical shift analysis. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2020, vol. 22, no. 4, pp. 2319-2326. Dostupné na: https://doi.org/10.1039/c9cp05934b. PIVETEAU, Laura - DIRIN, Dmitry N. - GORDON, Christopher P. - WALDER, Brennan J. - ONG, Ta-Chung - EMSLEY, Lyndon - COPERET, Christophe - KOVALENKO, Maksym. Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy. In NANO LETTERS. ISSN 1530-6984, 2020, vol. 20, no. 5, pp. 3003-3018. Dostupné na: https://doi.org/10.1021/acs.nanolett.9b04870. BUMBERGER, Andreas E. - GORDON, Christopher P. - TRUMMER, David - COPERET, Christophe. C-H Activation and Olefin Insertion in d(8) and d(0) Complexes: Same Elementary Steps, Different Electronics. In HELVETICA CHIMICA ACTA. ISSN 0018-019X, 2020, vol. 103, no. 2, pp. Dostupné na: https://doi.org/10.1002/hlca.201900278. 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. MARIN-LUNA, Marta - CLARAMUNT, Rosa M. - LOPEZ, Concepcion - PEREZ-TORRALBA, Marta - SANZ, Dionisia - REVIRIEGO, Felipe - ALKORTA, Ibon - ELGUERO, Jose. A GIPAW versus GIAO-ZORA-SO study of C-13 and N-15 CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives. In SOLID STATE NUCLEAR MAGNETIC RESONANCE. ISSN 0926-2040, 2020, vol. 108, no., pp. Dostupné na: https://doi.org/10.1016/j.ssnmr.2020.101676. BALMER, Markus - FRANZKE, Yannick J. - WEIGEND, Florian - VON HAENISCH, Carsten. Low-Valent Group 14 Phosphinidenide Complexes [({SIDipp}P)(2)M] Exhibit P-M p pi-p pi Interaction (M=Ge, Sn, Pb). In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2020, vol. 26, no. 1, pp. 192-197. Dostupné na: https://doi.org/10.1002/chem.201905061. 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. 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. 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. YANG, Le - GU, Xiaojiao - LI, Bo - NIU, Kai - JIN, Peng. Small Amount Makes a Big Difference: Critical (n-1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters. In INORGANIC CHEMISTRY. ISSN 0020-1669, 2021, vol. 60, no. 12, pp. 8621-8630. Dostupné na: https://doi.org/10.1021/acs.inorgchem.1c00606. MIRZAEVA, I. V. Large relativistic effects in 119Sn NMR parameters: A case study of complex anions [Cp*M(SnCl3)(n)Cl3-n]-, where M = Rh, Ir; n=1, 2, 3. In COMPUTATIONAL AND THEORETICAL CHEMISTRY. ISSN 2210-271X, 2021, vol. 1205, no., pp. Dostupné na: https://doi.org/10.1016/j.comptc.2021.113432. AKOPOV, Georgiy - HEWAGE, Nethmi W. - YOX, Philip - VISWANATHAN, Gayatri - LEE, Shannon J. - HULSEBOSCH, Liam P. - CADY, Sarah D. - PATERSON, Alexander L. - PERRAS, Frederic A. - XU, Wenqian - WU, Kui - MUDRYK, Yaroslav - KOVNIR, Kirill. Synthesis-enabled exploration of chiral and polar multivalent quaternary sulfides. In CHEMICAL SCIENCE. ISSN 2041-6520, 2021, vol. 12, no. 44, pp. 14718-14730. Dostupné na: https://doi.org/10.1039/d1sc03685h. SUNDHOLM, Dage - DIMITROVA, Maria - BERGER, Raphael J. F. Current density and molecular magnetic properties. In CHEMICAL COMMUNICATIONS. ISSN 1359-7345, 2021, vol. 57, no. 93, pp. 12362-12378. Dostupné na: https://doi.org/10.1039/d1cc03350f. 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. 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. VIESSER, R.V. - TORMENA, C.F. Influence of stereoelectronic interactions on the 13C NMR chemical shift in iodine-containing molecules. In JOURNAL OF MAGNETIC RESONANCE OPEN. DEC 2022, vol. 12-13. Dostupné na: https://doi.org/10.1016/j.jmro.2022.100080. 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. JENA, S. - ROUTRAY, C. - DUTTA, J. - BISWAL, H.S. Hydrogen Bonding Directed Reversal of SUP13/SUPC NMR Chemical Shielding. In ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. ISSN 1433-7851, OCT 10 2022, vol. 61, no. 41. Dostupné na: https://doi.org/10.1002/anie.202207521. 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. MUTSCHKE, A. - SCHULZ, A. - BERTMER, M. - RITTER, C. - KARTTUNEN, A.J. - KIESLICH, G. - KUNKEL, N. Expanding the hydride chemistry: antiperovskites Asub3/subMOsub4/subH (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides. In CHEMICAL SCIENCE. ISSN 2041-6520, JUL 6 2022, vol. 13, no. 26, p. 7773-7779. Dostupné na: https://doi.org/10.1039/d2sc01861f. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2018 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1021/acs.jctc.8b00144 
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File name Access Size Downloaded Type License Relativistic spin-orbit heavy atom on the light atom NMR chemical shifts- General trends across the periodic table explained.pdf Neprístupný/archív 1.8 MB 2 Publisher's version 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) 2018 2017 5.399 Q1 2.497 Q1
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