title: One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?
abstract: 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 × 10(6) 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).
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, Jilin, People's Republic of China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Gao
authors.forename: Heng-Qing
authors.initials: HQ
authors.lastname: Wu
authors.forename: Shi-Ling
authors.initials: SL
authors.lastname: Sun
authors.forename: Hong-Liang
authors.initials: HL
authors.lastname: Xu
authors.forename: Zhong-min
authors.initials: ZM
authors.lastname: Su