caa a22 4500 605513554 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-014-2560-6 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2560-6 One lithium atom binding with P -nitroaniline: lithium salts or lithium electrides? [Elektronische Daten] [Ying Gao, Heng-Qing Wu, Shi-Ling Sun, Hong-Liang Xu, Zhong-min Su] Recently, both lithium (Li) salts and Li electrides formed by one Li atom interacting with ligand complexes, have been widely investigated. An interesting question emerges: is the configuration of one Li atom interacting with ligand complexes a Li salt or electride? In the present work, four configurations n-Li-PNA (n = 1-4) were obtained by binding one Li atom with the p-nitroaniline (PNA) at different positions to explore this question. The results show that 1-Li-PNA and 2-Li-PNA are typical Li salts, and 4-Li-PNA is a typical Li electride. Significantly, 3-Li-PNA possesses both characteristics of Li salt and electride. At the same time, 3-Li-PNA has the largest first hyperpolarizability (2.9 × 106 au) by ROMP2 method compared with the other three configurations. Furthermore, the first hyperpolarizability of 3-Li-PNA is about 2600 times larger than that of PNA. Further, the vertical ionization potential (VIP) and interaction energy (E int) indicate that 3-Li-PNA is less stable than 1-Li-PNA and 2-Li-PNA (Li salts), but is more stable than 4-Li-PNA (Li electrides). Graphical Abstract The present work shows how to distinguish a compound with Li salt or Li electride characteristic and predicts a new compound with both Li salt and Li electride characteristic Springer-Verlag Berlin Heidelberg, 2015 Electride nationallicence Li salt nationallicence NLO nationallicence PNA nationallicence Gao Ying Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Wu Heng-Qing Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Sun Shi-Ling Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Xu Hong-Liang Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Su Zhong-min Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-014-2560-6 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/s00894-014-2560-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gao Ying Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Wu Heng-Qing Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Sun Shi-Ling Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Xu Hong-Liang Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Su Zhong-min Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894