One lithium atom binding with P -nitroaniline: lithium salts or lithium electrides?
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2560-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2560-6 | ||
| 245 | 0 | 0 | |a One lithium atom binding with P -nitroaniline: lithium salts or lithium electrides? |h [Elektronische Daten] |c [Ying Gao, Heng-Qing Wu, Shi-Ling Sun, Hong-Liang Xu, Zhong-min Su] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Electride |2 nationallicence | |
| 690 | 7 | |a Li salt |2 nationallicence | |
| 690 | 7 | |a NLO |2 nationallicence | |
| 690 | 7 | |a PNA |2 nationallicence | |
| 700 | 1 | |a Gao |D Ying |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | |
| 700 | 1 | |a Wu |D Heng-Qing |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | |
| 700 | 1 | |a Sun |D Shi-Ling |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | |
| 700 | 1 | |a Xu |D Hong-Liang |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | |
| 700 | 1 | |a Su |D Zhong-min |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-7 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2560-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2560-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Ying |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Heng-Qing |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Shi-Ling |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Hong-Liang |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Su |D Zhong-min |u Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-7 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | ||