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• W3104046888 abstract "Four knot-isomers of Möbius cyclacene are composed of 15 nitrogen-substituted benzo rings. They are non-Möbius cyclacenes without a knot (0), Möbius cyclacenes with a knot (1), non-Möbius cyclacenes with two knots (2), and Möbius cyclacenes with three knots (3). Their structures and nonlinear optical properties are systematically studied. The order of first hyperpolarizability (β0) is 4693 (0) < 10 484 (2) < 25 419 (3) < 60 846 au (1). The β0 values of the knot-isomers with knot(s) are larger than that of the knot-isomer without a knot. It shows that the β0 value can be dramatically increased (13 times) by twisting the knot(s) to the cyclacene. Two noticeable relationships between the number of knots and the first hyperpolarizability have been observed: (i) the β0 values of one surface Möbius cyclacene (1 and 3) with an odd number of knots are larger than that of two-surface non-Möbius cyclacenes (0 and 2) with an even number of knots. (ii) For the one-surface Möbius cyclacenes, the β0 value for 1 with one knot is larger than that for 3 with three knots. On the other hand, the largest component of β0 is alternated for the four knot-isomers. The largest components are βz for the 0 and βy for the 1 and 2. The largest component turns back to the βz for the 3." @default.
• W3104046888 created "2020-11-23" @default.
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• W3104046888 date "2009-08-05" @default.
• W3104046888 modified "2023-10-18" @default.
• W3104046888 title "Knot-Isomers of Möbius Cyclacene: How Does the Number of Knots Influence the Structure and First Hyperpolarizability?" @default.
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• W3104046888 doi "https://doi.org/10.1021/jp901358f" @default.
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