Synthesis, Characterization and DFT Studies of Two New pi-conjugated Pyridine-based Tetrathiafulvalene Derivatives

摘要

Two new pi-conjugated pyridine-based tetrathiafulvalene derivatives, 2-(2- (4,5-bis(methylthio)-1,3-dithio1-2-ylidene)6-phenyl-[1,3]dithiolo[4,5-b] [1,4]dithiin-5-yl)pyridine (2a) and 3-(2-(4,5-bis(methylthio)-1,3-dithio1-2-ylidene)-6(pyriclin-2-y1) 41,3]dithiolo[4,5-b][1,4]dithiin-5-yl)quinoline (2b), have been synthesized and characterized by 1H NMR, elemental analysis and mass spectroscopies. The compound 2a has also been studied by X-ray crystallography and theoretical calculations using density functional theory (DFT) framework with B3LYP/6-311+G(d,p) level of theory. Its crystal structure is triclinic system, space group P (1) over bar. The unit cell dimensions are: a = 8.813(3) angstrom, b = 11.082(3) angstrom, c = 12.620(4) angstrom, alpha = 88.805(5)degrees, beta = 80.440(5)degrees, gamma= 75.680(5)degrees, V = 1177.3(6) angstrom(3), Z = 2. The molecule exhibits one classical C-H center dot center dot center dot N intermolecular hydrogen bonds, two kinds of short intermolecular S center dot center dot center dot S interactions and two types of C-H center dot center dot center dot pi supramolecular interactions.