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- W2374879496 abstract "Two novel π-extended tetrathiafulvalene derivatives,N,N′-bis[4,5-bis(benzylthio)-1,3-dithiol-2-ylidene]benzene-1,4-diamine(5a) and N,N′-bis[4,5-bis(carbomethoxy)-1,3-dithiol-2-ylidene]benzene-1,4-diamine(5b) were synthesized with p-phenylenediamine as starting material.The molecular structures were identified and characterized by 1H NMR,mass spectrometry(MS),Fourier transform infrared(FTIR) and single-crystal X-ray diffraction(XRD).Crystal structure analysis shows that compounds 5a and 5b belong to triclinic and monoclinic system,with space group P1 and P21/n,respectively.The planes of the bis(imino)benzene in compounds 5a and 5b twisted from the plane of the two dithiole rings with a dihedral angle of 87.61° for compound 5a,and 43.77° for compound 5b,respectively.Moreover,the density functional theory(DFT) calculations are also carried out with Gaussian 09 program at the B3LYP/6-31+G(d,p) level to investigate the frontier orbital,electrostatic potential and spectroscopy.The experimental results are generally in good agreement with those obtained from DFT calculations." @default.
- W2374879496 created "2016-06-24" @default.
- W2374879496 creator A5013412416 @default.
- W2374879496 date "2013-01-01" @default.
- W2374879496 modified "2023-09-25" @default.
- W2374879496 title "Synthesis,Crystal Structure and Quantum-chemical Calculation of Novel π-Extended Tetrathiafulvalene Derivatives" @default.
- W2374879496 hasPublicationYear "2013" @default.
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