Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description
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Some rotaxane molecules were designed, and their electronic capabilities were studied by means of DFT calculations. The original molecular wire consists of an iron complex that comprises aromatic substituents that constitute linear chains, and this system is complemented by the addition of fullerene C60 unities at both extremes of the chain, which act as the stoppers of the chain. Another modification was to add a link that gives way to the mechanical bond; this link is a square molecule of bis-pyrydyl-pyridinium tetraion. An interesting effect was observed as a result of these modifications; the conductivity of the systems rises with the first substitution and even more with the second in such a way that the original semiconductor material changes to give a conductor one.
KeywordsMolecular wire [n]rotaxane] Semiconductors Theoretical calculations Mechanical bond
Authors would like to acknowledge Oralia L Jiménez A., María Teresa Vázquez, Alejandro Pompa, Alberto López-Vivas and Caín González for their technical support. The financial support of projects DGAPA PAPIIT IN203816 and RN203816 is also recognized.
- 6.Grozema FC, Siebbeles LDA (2011) Introduction: molecular electronics and molecular wires. Charge and exciton transport through molecular wires. Wiley-VCH, WeinheimGoogle Scholar
- 9.Feynman RP (1960) There’s plenty of room at the bottom. Eng Sci 23:22–36Google Scholar
- 20.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R (2016) Gaussian 16, revision A.03. Gaussian, Inc., WallingfordGoogle Scholar
- 22.Lissel F, Schwarz F, Blacque O, Riel H, Lörtscer E, Venkatesan K, Berke H (2014) Organometallic single-molecule electronics: tuning electron transport through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying the Fe−X−Au anchoring scheme from coordinative to covalent. J Am Chem Soc 136:14560–14569CrossRefGoogle Scholar
- 24.Kaur RP, Engles D (2018) Transport in a fullerene terminated aromatic molecular device. J Sci: Adv Mat Dev 3:206–212Google Scholar
- 25.Fu H, Shao X, Chipot C, Cai W (2017) The lubricating role of water in shuttling of rotaxanes. Chem Sci 8:5087–5094Google Scholar