caa a22 4500 605511802 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2856-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2856-1 Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2) [Elektronische Daten] [Peng Li, Wenxia Niu, Tao Gao] The structures, stabilities, nature of bonding, and spectroscopic properties of the new actinide imine molecules, neptunimine (HN=NpH2) and plutonimine (HN=PuH2), in the gas phase have been systematically explored at different levels of theory. Our calculation indicates that HN=AnH2 (An=Np, Pu) should be nonplanar and have a quartet ( X ˜ 4 A $$ {\tilde{\mathrm{X}}}^4\mathrm{A} $$ ) and quintet ( X ˜ 5 A $$ {\tilde{\mathrm{X}}}^5\mathrm{A} $$ ) ground state, respectively. The nature of the chemical bonding in these molecules were investigated by employing topological methods including electron localization function (ELF), atoms in molecules (AIM) as well as natural bond orbital analysis (NBO). The results showed that these actinide complexes possess relatively strong An=N multiple bonds between the An 6d-5f hybrid orbitals with N 2s-2p orbitals. The charge decomposition analysis (CDA) diagram demonstrated that the transition of electrons mainly happened inside the AnH2 of HN=AnH2. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were implemented. The IR and Raman spectra were theoretically simulated as a convenient way to confirm the existence of the actinide imine complexes in further experiments. Springer-Verlag Berlin Heidelberg, 2015 IR and Raman spectra nationallicence Multiple bonds nationallicence Neptunimine nationallicence Plutonimine nationallicence Structures nationallicence Topological analysis nationallicence Li Peng College of Physics and Electronic Engineering, Shanxi University, 030006, Taiyuan, China aut Niu Wenxia Department of Physics, Taiyuan Normal University, 030031, Taiyuan, China aut Gao Tao Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2856-1 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/s00894-015-2856-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Peng College of Physics and Electronic Engineering, Shanxi University, 030006, Taiyuan, China aut NATIONALLICENCE 700 1- Niu Wenxia Department of Physics, Taiyuan Normal University, 030031, Taiyuan, China aut NATIONALLICENCE 700 1- Gao Tao Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894