polarization by the effect of a small torsional change in the benzothiazole (a)-benzobisthiazole (b) oligomer a-b13-a极化效应的一个小扭转改变苯并噻唑(a)-benzobisthiazole(b)低聚物a-b13-a.pdfVIP

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polarization by the effect of a small torsional change in the benzothiazole (a)-benzobisthiazole (b) oligomer a-b13-a极化效应的一个小扭转改变苯并噻唑(a)-benzobisthiazole(b)低聚物a-b13-a.pdf

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polarization by the effect of a small torsional change in the benzothiazole (a)-benzobisthiazole (b) oligomer a-b13-a极化效应的一个小扭转改变苯并噻唑(a)-benzobisthiazole(b)低聚物a-b13-a

Molecules 1999, 4, 28–51 molecules ISSN 1420-3049 Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A Francisco Torrens, José Sánchez-Marín and Ignacio Nebot-Gil Department of Chemistry and Biochemistry, South Dakota State University, Box 2202, Brookings, South Dakota 57007, USA, (605)-688-6260, FAX (605) 688-6364 Departament de Química Física, Facultat de Química, Universitat de València, Dr. Moliner 50, E-46100-Burjassot (València), Spain. http://www.uv.es/~anton/inicio.html. Tel. +34 96 398 3182, Fax +34 96 398 3156. Email Francisco.Torrens@uv.es Received: 30 September 1998 / Accepted: 5 January 1999 / Published: 12 February 1999 Abstract: We use a method for the calculation of the molecular dipole ( ) and quadrupole ( ) moments and dipole-dipole ( ), dipole-quadrupole ( A ) and quadrupole-quadrupole ( C ) polarizabilities which we have successfully applied to the benzothiazole (A)- benzobisthiazole (B) linear oligomer A-B13-A. Two model rotational isomers have been characterized: (1) the fully-planar (000) conformation; and (2) a rotational isomer with each unit rotated in the range 1 10° in the same direction (+++). For isomer 000, is smaller than for +++. The calculation of , A and C has been carried out by the interacting induced dipoles polarization model that calculates tensor effective anisotropic point polarizabilities (method of Applequist et al.). The values of A are specially sensitive to which varies under rotation. T