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The PI4+ cation has an extremely large negative 31P nuclear magnetic resonance chemical shift, due to spin-orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy
Title The PI4+ cation has an extremely large negative 31P nuclear magnetic resonance chemical shift, due to spin-orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy Author Kaupp Martin Co-authors Aubauer Christoph Engelhardt Günter Klapötke Thomas M. Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Source document Journal of Chemical Physics. Vol. 110, no. 8 (1999), p. 3897-3902 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations RAABE, I. - ROHR, C. - KROSSING, I. Exploring the chemistry of free CI3+: reactions with the weak Lewis bases PX3 (X = Cl-I), AsI3 and Et2O. In DALTON TRANSACTIONS. ISSN 1477-9226, 2007, no. 46, p. 5376-5386. FEINDEL, K.W. - OOMS, K.J. - WASYLISHEN, R.E. A solid-state Mn-55 NMR spectroscopy and DFT investigation of manganese pentacarbonyl compounds. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2007, vol. 9, no. 10, p. 1226-1238. CASABIANCA, L.B. - DE DIOS, A.C. Ab initio calculations of NMR chemical shifts. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, FEB 7 2008, vol. 128, no. 5. NEESE, F. Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling. In COORDINATION CHEMISTRY REVIEWS. ISSN 0010-8545, MAR 2009, vol. 253, no. 5-6, Sp. Iss. SI, p. 526-563. AUTSCHBACH, J. - ZHENG, S. Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications. In Annual Reports on NMR Spectroscopy, 2009, vol.67, 1-95. ALKORTA, I. - ELGUERO, J. Influence of the basis set on the calculation of the absolute (13)C shieldings of methyl derivatives (CH(3)X with X = CH(3), CN, NH(2), NO(2), OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH(2). In STRUCTURAL CHEMISTRY. ISSN 1040-0400, AUG 2010, vol. 21, no. 4, p. 755-759. CHERNYSHEV, K. A. - LARINA, L. I. - CHIRKINA, E. A. - ROZINOV, V. G. - KRIVDIN, L. B. Quantum-Chemical Calculation of NMR Chemical Shifts of Organic Molecules: III. Intramolecular Coordination Effects on the P-31 NMR Chemical Shifts of Phosphorylated N-Vinylazoles. In RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2011, vol.47, no.12, 1859. CHERNYSHEV, K. A. - LARINA, L. I. - CHIRKINA, E. A. - ROZINOV, V. G. - KRIVDIN, L. B. Quantum-chemical calculations of chemical shifts in NMR spectra of organic molecules: V. Stereochemical structure of unsaturated phosphonic acids dichlorides from P-31 NMR spectral data. In RUSSIAN JOURNAL OF ORGANIC CHEMISTRY. ISSN 1070-4280, 2012, vol. 48, no. 5, pp. 676. CHERNYSHEV, Kirill A. - LARINA, Ludmila I. - CHIRKINA, Elena A. - KRIVDIN, Leonid B. The effects of intramolecular and intermolecular coordination on 31P nuclear shielding: phosphorylated azoles. In MAGNETIC RESONANCE IN CHEMISTRY. ISSN 0749-1581, 2012, vol. 50, no. 2, pp. 120. CHERNYSHEV, K. A. - KRIVDIN, L. B. Quantum-chemical calculations of NMR chemical shifts of organic molecules: VI. Accuracy of DFT calculations of Si-29 chemical shifts of four-coordinate silicon compounds. In RUSSIAN JOURNAL OF ORGANIC CHEMISTRY. ISSN 1070-4280, 2012, vol. 48, no. 12, pp. 1518. CHERNYSHEV, K. A. - KRIVDIN, L. B. - FEDOROV, S. V. - ARBUZOVA, S. N. - IVANOVA, N. I. Quantum chemical calculations of NMR chemical shifts of organic molecules: XI. Conformational and relativistic effects on the P-31 and Se-77 chemical shifts of phosphine selenides. In RUSSIAN JOURNAL OF ORGANIC CHEMISTRY. ISSN 1070-4280, 2013, vol. 49, no. 10, pp. 1420. CHERNYSHEV, K. A. - KRIVDIN, L. B. - FEDOROV, S. V. - ARBUZOVA, S. N. - IVANOVA, N. I. Quantum chemical calculations of NMR chemical shifts of organic molecules: XI. Conformational and relativistic effects on the P-31 and Se-77 chemical shifts of phosphine selenides. In RUSSIAN JOURNAL OF ORGANIC CHEMISTRY. ISSN 1070-4280, 2013, vol. 49, no. 10, pp. 1420. PETERSEN, T. O. - TAUSCH, E. - SCHAEFER, J. - SCHERER, H. - ROESKY, P. W. - KROSSING, I. Ethyl-Zinc(II)-Cation Equivalents: Synthesis and Hydroamination Catalysis. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2015, vol. 21, no. 39, pp. 13696. GROH, Matthias F. - PAASCH, Silvia - WEIZ, Alexander - RUCK, Michael - BRUNNER, Eike. Unexpected Reactivity of Red Phosphorus in Ionic Liquids. In EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. ISSN 1434-1948, 2015, vol., no. 24, pp. 3991. DEL BENE, Janet E. - ALKORTA, Ibon - ELGUERO, Jose. P center dot center dot center dot N Pnicogen Bonds in Cationic Complexes of F4P+ and F3HP+ with Nitrogen Bases. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2015, vol. 119, no. 12, pp. 3125. CASELLA, Girolamo - BAGNO, Alessandro - KOMOROVSKY, Stanislav - REPISKY, Michal - SAIELLI, Giacomo. Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2015, vol. 21, no. 51, pp. 18834. PETERSEN, Thies Olaf - SIMONE, Dustin - KROSSING, Ingo. From Ion-Like Ethylzinc Aluminates to [EtZn(arene)(2)](+)[Al(ORF)(4)](-) Salts. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2016, vol. 22, no. 44, pp. 15847. ARZ, Marius I. - HOFFMANN, David - SCHNAKENBURG, Gregor - FILIPPOU, Alexander C. NHC-stabilized Silicon(II) Halides: Reactivity Studies with Diazoalkanes and Azides. In ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE. ISSN 0044-2313, 2016, vol. 642, no. 22, pp. 1287-1294. STIBR, Bohumil - HOLUB, Josef - BAKARDJIEV, Mario - LANE, Paul D. - MCKEE, Michael L. - WANN, Derek A. - HNYK, Drahomir. Unusual Cage Rearrangements in 10-Vertex nido-5,6-Dicarbaborane Derivatives: An Interplay between Theory and Experiment. In INORGANIC CHEMISTRY. ISSN 0020-1669, 2017, vol. 56, no. 2, pp. 852-860. BERTANI, R. - MOZZON, M. - SGARBOSSA, P. - TAMBURINI, S. - CASARIN, M. - MANGIONE, G. - CASELLA, G. - VENZO, A. - RIZZATO, S. - ALBINATI, A. Pt(II) nitrile complexes: New insights on old complexes from a combined experimental and theoretical study. In INORGANICA CHIMICA ACTA. ISSN 0020-1693, 2017, vol. 455, no., pp. 489-504. ANGELES ALVAREZ, M. - CASADO-RUANO, Melodie - ESTHER GARCIA, M. - GARCIA-VIVO, Daniel - RUIZ, Miguel A. Dehydrogenation, Methyl Elimination and Insertion Reactionsofthe Agostic Methyl-Bridged Complex [Mo2Cp2(mu-kappa(1):eta(2)-CH3)(mu-PtBu2)(mu-CO)]. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2018, vol. 24, no. 38, pp. 9504-9507. 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. PAYARD, Pierre-Adrien - PEREGO, Luca Alessandro - GRIMAUD, Laurence - CIOFINI, Ilaria. A DFT Protocol for the Prediction of P-31 NMR Chemical Shifts of Phosphine Ligands in First-Row Transition-Metal Complexes. In ORGANOMETALLICS. ISSN 0276-7333, 2020, vol. 39, no. 17, pp. 3121-3130. Dostupné na: https://doi.org/10.1021/acs.organomet.0c00309. ALVAREZ, M. Angeles - CASADO-RUANO, Melodie - GARCIA, M. Esther - GARCIA-VIVO, Daniel - GUERRA, Ana M. - RUIZ, Miguel A. Electronic Structure and Donor Ability of an Unsaturated Triphosphorus-Bridged Dimolybdenum Complex. In INORGANIC CHEMISTRY, 2021, vol. 60, no. 15, pp. 11548-11561. ISSN 0020-1669. Dostupné na: https://doi.org/10.1021/acs.inorgchem.1c01552. 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 1999 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1063/1.478243 
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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) 1999
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