Relativistic Effects in NMR of New Prospective Water-Soluble Ligands SeP(CH2OH)3 and H[Se2P(CH2OH)2]
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| 024 | 7 | 0 | |a 10.1007/s00723-015-0699-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00723-015-0699-7 | ||
| 245 | 0 | 0 | |a Relativistic Effects in NMR of New Prospective Water-Soluble Ligands SeP(CH2OH)3 and H[Se2P(CH2OH)2] |h [Elektronische Daten] |c [Irina Mirzaeva, S. Kozlova, A. Anyushin] |
| 520 | 3 | |a We present the synthesis of new phosphine selenide SeP(CH2OH)3 and diselenophosphinate H[Se2P(CH2OH)2] and their characterization with nuclear magnetic resonance (NMR) spectroscopy and quantum chemistry methods. DFT calculations show large relativistic spin-orbit effects in NMR shielding of phosphorus nuclei. We discuss the impact of Se lone pairs and electrons of P-Se and P-C bonds on the 31P NMR shift and, especially, its relativistic part. The description of P-Se bonds and characterization of electron lone pairs on Se atoms are carried out with the help of natural localized molecular orbitals analysis and topological analysis of electron localization function. | |
| 540 | |a Springer-Verlag Wien, 2015 | ||
| 700 | 1 | |a Mirzaeva |D Irina |u Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia |4 aut | |
| 700 | 1 | |a Kozlova |D S. |u Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia |4 aut | |
| 700 | 1 | |a Anyushin |D A. |u Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia |4 aut | |
| 773 | 0 | |t Applied Magnetic Resonance |d Springer Vienna |g 46/10(2015-10-01), 1147-1157 |x 0937-9347 |q 46:10<1147 |1 2015 |2 46 |o 723 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00723-015-0699-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00723-015-0699-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mirzaeva |D Irina |u Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kozlova |D S. |u Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Anyushin |D A. |u Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Applied Magnetic Resonance |d Springer Vienna |g 46/10(2015-10-01), 1147-1157 |x 0937-9347 |q 46:10<1147 |1 2015 |2 46 |o 723 | ||