the relationship between redox potentials and torsional angles in 4,4’-dimethyl n, n’-alkylidene 2,2’-bipyridinium salts氧化还原电位之间的关系和扭转角4,4u2019二甲基n,n 烷叉2,2u2019-bipyridinium盐.pdfVIP

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the relationship between redox potentials and torsional angles in 4,4’-dimethyl n, n’-alkylidene 2,2’-bipyridinium salts氧化还原电位之间的关系和扭转角4,4u2019二甲基n,n 烷叉2,2u2019-bipyridinium盐.pdf

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the relationship between redox potentials and torsional angles in 4,4’-dimethyl n, n’-alkylidene 2,2’-bipyridinium salts氧化还原电位之间的关系和扭转角4,4u2019二甲基n,n 烷叉2,2u2019-bipyridinium盐

Molecules 2000, 5, 1379–1385 molecules ISSN 1420-3049 The Relationship between Redox Potentials and Torsional Angles in 4,4’-Dimethyl N, N’-Alkylidene 2,2’-Bipyridinium Salts Yijun Wang and Wenyuan Zhao* Department of Chemistry, Qingdao University, Qingdao 266071, P.R. China *Author to whom correspondence should be addressed. E-mail: wyzhao@ Received: 27 January 2000 / in revised form 19 November 2000 / Accepted: 27 November 2000 / Published:20 December 2000 Abstract: The redox potentials of 4,4’-dimethyl-N’N’-alkylidene bridged 2,2’-bipyridinium salts derivatives (DBPAs) can be controlled by changing the N, N’-alkylidene bridge length which changes the conformation of the DBPAs.. In this paper, the torsional angles between the two pyridine rings and the molecular energy of DBPAs are calculated using a PC based software package (AccuModel 1.2). The relationship between torsional angle and N, N’- alkylidene bridge length is discussed. The molecular energy of DBPAs can also be related to the torsional angles (or N, N’-alkylidene bridge size). Some DBPAs had been synthesized and their redox potentials measured. The difference in potential between ethylene and propylene bridged DBPAs is large enough to make a organic diode through bilayer modified electrode. Keywords: 4,4’-dimethyl-2,2’-bipyridine N,N’-alkylene derivatives, energy minimization, calculation of geometry parameters. Introduction Bilayer modified electrodes with an unidirectional electron flow property are of interest for their potential use in understa