. "3He NMR; density functional theory; endohedral fullerenes"@en . . "Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations" . "NL - Nizozemsko" . "RIV/61388963:_____/10:00350727!RIV11-GA0-61388963" . "Bou\u0159, Petr" . . . . "[A9D3820B56CD]" . . . . "RIV/61388963:_____/10:00350727" . . . "247940" . . "1/3" . "000283803000011" . . "3"^^ . "The 3He chemical shifts were calculated for Hen@C84 (n = 1, 2) fullerenes to obtain characteristic NMR patterns for distinguishing their isomers in a mixture. The density functional methods were calibrated on experimental data. Accuracy within 1 ppm could be reached without further fitting of individual shifts. Such precision allows for a semi-quantitative assignment of 3He NMR spectra. Additional criteria in the identification are discussed, such as the relative energies of the isomers, positions of the satellite di-helium peaks, and the differential 3He shifts in the fullerenes reduced to anions. Endohedral 3He shifts are predicted for so far experimentally unknown He@C84 and He@C84(6-) isomers."@en . "The 3He chemical shifts were calculated for Hen@C84 (n = 1, 2) fullerenes to obtain characteristic NMR patterns for distinguishing their isomers in a mixture. The density functional methods were calibrated on experimental data. Accuracy within 1 ppm could be reached without further fitting of individual shifts. Such precision allows for a semi-quantitative assignment of 3He NMR spectra. Additional criteria in the identification are discussed, such as the relative energies of the isomers, positions of the satellite di-helium peaks, and the differential 3He shifts in the fullerenes reduced to anions. Endohedral 3He shifts are predicted for so far experimentally unknown He@C84 and He@C84(6-) isomers." . . . "2"^^ . "Straka, Michal" . "500" . "P(GA203/09/2037), Z(AV0Z40550506)" . "Chemical Physics Letters" . "Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations"@en . "Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations" . "5"^^ . "\u0160t\u011Bp\u00E1nek, P." . . . "0009-2614" . . "Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations"@en . .