NDLI: The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties

Content Provider	Springer Nature Link
Author	Gao, Feng Wei Xu, Hong Liang Su, Zhong Min
Copyright Year	2016
Abstract	Very recently, an unprecedented novel monometallic cluster of fullerenes entrapping a yttrium cyanide (YCN) cluster inside a popular C82 cage YCN@Cs(6)-C82 was synthesized and characterized. Inspired by this investigation, four non-IPR YCN@C1(17459)-C76, YCN@C2v(19138)-C76, YCN@C2(17646)-C76, and YCN@C1(17894)-C76 (1, 2, 3, and 4) containing a pair of adjacent pentagons are designed to explore the encapsulated molecular effect on their interaction energies and nonlinear optical properties. The interaction energy (E int) values of 1, 2, 3, and 4 are −481.35 (1), −477.91 (2), −482.04 (3), −482.69 (4) kcal mol−1, respectively, which shows that the E int value of 4 is the largest. Furthermore, the electron-transfer is mainly from the YCN to C76 cage. When YCN is encapsulated into C76 cage, we can find that the α0 values of the four molecules are very close, ranging from 6.50 × 102 to 6.65 × 102 au. Significantly, the first hyperpolarizabilities are in relation to the encapsulated molecular: 1.63 × 103 (1) > 8.03 × 102 (2) > 7.76 × 102 (4) > 4.86 × 102 au (3), the results show that the βtot value of 1 is the largest. Besides this, the encapsulation of the YCN to C76 cage brings some distinctive changes in its UV–vis spectra along with its other electronic properties that might be used by the experimentalists to develop the potential nonlinear optical nanomaterials based on endohedral metallofullerenes.
Starting Page	1
Ending Page	7
Page Count	7
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	22
Issue Number	8
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-07-06
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Metallofullerenes NLO YCN Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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