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Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors

Demiralp, Ersan and Goddard, William A., III (1998) Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors. Journal of Physical Chemistry A, 102 (14). pp. 2466-2471. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20180719-165505470

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Abstract

Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) is the best donor for 1-D and 2-D organic superconductors. Since coupling of vibrations with electronic states is critical to the nature of the superconductivity, it is essential to have a good understanding of the vibrational states. Many of the vibrational modes of BEDT-TTF were reported and assigned by Kozlov et al. and more were assigned by Eldridge et al., who made very complete isotope experiments. However, there remain several disagreements between these assignments. We report here the isotopic shifts for neutral BEDT-TTF based on ab initio calculations [Hartree−Fock (HF) using the 6-31G** basis set] for all fundamental vibrational frequencies. On the basis of these results, we propose new assignments for the fundamental vibrational frequencies of BEDT-TTF that satisfy the isotopic substitutions:  (i) D for all H, (ii) ^(13)C for the central carbons, (iii) ^(13)C for all the double bond carbons, and (iv) ^(34)S for all sulfurs. The boat deformation of the neutral BEDT-TTF reduces the point group symmetry from previously accepted D_(2h) (or D_2) to C_2. This deformation explains the existing coincidence infrared (IR) and Raman spectrum.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://dx.doi.org/10.1021/jp9728161DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1998 American Chemical Society. Received: August 28, 1997; In Final Form: NoVember 17, 1997. This research was supported by NSF-CHE (95-22179). The facilities of the MSC are also supported by grants from DOE-BCTR, BP Chemical, Asahi Chemical, Saudi Aramco, Owens-Corning, Chevron Petroleum Technology Corp., Exxon, Chevron Research and Technology Corp., Avery-Dennison, and Beckman Institute.
Funders:
Funding AgencyGrant Number
NSFCHE 95-22179
Department of Energy (DOE)UNSPECIFIED
BP ChemicalUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Saudi AramcoUNSPECIFIED
Owens-CorningUNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
ExxonUNSPECIFIED
Chevron Research and Technology Co.UNSPECIFIED
Avery-DennisonUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Issue or Number:14
Record Number:CaltechAUTHORS:20180719-165505470
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180719-165505470
Official Citation:Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors. Ersan Demiralp and and William A. Goddard III. The Journal of Physical Chemistry A 1998 102 (14), 2466-2471. DOI: 10.1021/jp9728161
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88047
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:23 Jul 2018 17:08
Last Modified:03 Oct 2019 20:02

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