Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated LiC59X (X=B, N)
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2808-9 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2808-9 | ||
| 245 | 0 | 0 | |a Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated LiC59X (X=B, N) |h [Elektronische Daten] |c [Feng-Wei Gao, Rong-Lin Zhong, Shi-Ling Sun, Hong-Liang Xu, Liang Zhao, Zhong-Min Su] |
| 520 | 3 | |a Very recently, two new cage-like radicals (C59B and C59N) formed by a boron or nitrogen atom substituting one carbon atom of C60 were synthesized and characterized. In order to explore the structure-property relationships of combination the cage-like radical and alkali metal, the endohedral Li@C59B and Li@C59N are designed by lithium (Li) atom encapsulated into the cage-like radicals C59B and C59N. Further, the structures, natural bond orbital (NBO) charges, and nonlinear optical (NLO) responses of C59B, C59N, Li@C59B, and Li@C59N were investigated by quantum chemical method. Three density functional methods (BHandHLYP, CAM-B3LYP, and M05-2X) were employed to estimate their first hyperpolarizabilities (β tot) and obtained the same trend in the β tot value. The β tot values by BHandHLYP functional of the pure cage-like radicals C59B (1.30 × 103 au) and C59N (1.70 × 103 au) are close to each other. Interestingly, when one Li atom encapsulated into the electron-rich radical C59N, the β tot value of the Li@C59N increases to 2.46 × 103 au. However, when one Li atom encapsulated into the electron-deficient radical C59B, the β tot value of the Li@C59B sharply decreases to 1.54 × 102 au. The natural bond orbital analysis indicates that the encapsulated Li atom leads to an obvious charge transfer and valence electrons distribution plays a significant role in the β tot value. Further, frontier molecular orbital explains that the interesting charge transfer between the encapsulated Li atom and cage-like radicals (C59B and C59N) leads to differences in the β tot value. It is our expectation that this work will provide useful information for the design of high-performance NLO materials. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Alkali metal |2 nationallicence | |
| 690 | 7 | |a Cage-like radical |2 nationallicence | |
| 690 | 7 | |a Charge transfer |2 nationallicence | |
| 690 | 7 | |a First hyperpolarizability |2 nationallicence | |
| 690 | 7 | |a NLO |2 nationallicence | |
| 700 | 1 | |a Gao |D Feng-Wei |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | |
| 700 | 1 | |a Zhong |D Rong-Lin |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | |
| 700 | 1 | |a Sun |D Shi-Ling |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | |
| 700 | 1 | |a Xu |D Hong-Liang |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | |
| 700 | 1 | |a Zhao |D Liang |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | |
| 700 | 1 | |a Su |D Zhong-Min |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-6 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2808-9 |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/s00894-015-2808-9 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Feng-Wei |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhong |D Rong-Lin |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Shi-Ling |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Hong-Liang |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Liang |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Su |D Zhong-Min |u Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, 130024, Changchun, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-6 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | ||