caa a22 4500 605545804 CHVBK 20210128100937.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00723-015-0699-7 doi (NATIONALLICENCE)springer-10.1007/s00723-015-0699-7 Relativistic Effects in NMR of New Prospective Water-Soluble Ligands SeP(CH2OH)3 and H[Se2P(CH2OH)2] [Elektronische Daten] [Irina Mirzaeva, S. Kozlova, A. Anyushin] 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. Springer-Verlag Wien, 2015 Mirzaeva Irina Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia aut Kozlova S. Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia aut Anyushin A. Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia aut Applied Magnetic Resonance Springer Vienna 46/10(2015-10-01), 1147-1157 0937-9347 46:10<1147 2015 46 723 https://doi.org/10.1007/s00723-015-0699-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00723-015-0699-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mirzaeva Irina Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Kozlova S. Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Anyushin A. Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia aut NATIONALLICENCE 773 0- Applied Magnetic Resonance Springer Vienna 46/10(2015-10-01), 1147-1157 0937-9347 46:10<1147 2015 46 723