caa a22 4500 605512361 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2803-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2803-1 "Dancing inside the ball”: the structures and nonlinear optical properties of three Sc2SC3v(8)-C82 isomers [Elektronische Daten] [Feng-Wei Gao, Ying Gao, Li-Jie Wang, Hong-Liang Xu, Shi-Ling Sun, Zhong-Min Su] Recently, the crystal structures and electrochemical properties of the isomers (Sc2S "trapped” in C82) have been reported, in which the Sc2S is located inside the different positions of the C82 cage. In the present work, three isomers of endohedral metallofullerenes Sc2S@C3v(8)-C82 (A, B, and C) have been designed to explore the effect of the position of Sc2S on their interaction energies and nonlinear optical properties. Among three isomers, the Sc2S is located in different positions of the C82 cage: the angles of Sc-S-Sc in A, B, and C are 104.9, 114.8, and 115.7°, respectively. Furthermore, the analysis of natural bond orbital (NBO) charge indicates that the electron-transfer is from the Sc2S to the adjacent carbon atoms of the C82 cage. The interaction energy of B is the smallest among three isomers which is −226.2kcal mol-1. It was worth mentioning that their first hyperpolarizabilities (β tot) were studied, we found that their β tot values were related to the positions of Sc2S: C (2100) > B (1191) > A (947 au). We hope that the present work can provide a new strategy to promote the nonlinear optical properties of endohedral metallofullerenes by changing the positions of the encapsulated molecular. Graphical abstract Three isomers of endohedral metallofullerenes Sc2S@C3v(8)-C82 (A, B, and C) have been designed to explore the position effect of Sc2S on the interaction energies and nonlinear optical properties. Among three isomers, the Sc2S in B has the most stable position. Significantly, the first hyperpolarizability is related to the position of Sc2S inside the C82 cage, which provides a novel strategy to enhance the first hyperpolarizability by the Sc2S revolving inside the C82 cage. Springer-Verlag Berlin Heidelberg, 2015 Endohedral metallofullerene nationallicence First hyperpolarizability nationallicence Interaction energy nationallicence Gao Feng-Wei Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut Gao Ying Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut Wang Li-Jie Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut Xu Hong-Liang Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut Sun Shi-Ling Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut Su Zhong-Min Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-8 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2803-1 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/s00894-015-2803-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gao Feng-Wei Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut NATIONALLICENCE 700 1- Gao Ying Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut NATIONALLICENCE 700 1- Wang Li-Jie Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut NATIONALLICENCE 700 1- Xu Hong-Liang Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut NATIONALLICENCE 700 1- Sun Shi-Ling Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut NATIONALLICENCE 700 1- Su Zhong-Min Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, Peoples Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-8 1610-2940 21:10<1 2015 21 894