Importance of weak hydrogen bonding C-H--donor and C-H--anion interactions in governing the structural properties of organic donors BEDT-TTF and BEDO-TTF and their charge-transfer salts

Conference · Sun Jan 01 00:00:00 EST 1989

DOI:https://doi.org/10.1007/978-3-642-75424-1_57· OSTI ID:6859530

Whangbo, M -H; Jung, D; Ren, J; Evain, M ^[1]; Novoa, J J; Mota, F; Alvarez, S ^[2]; Williams, J M; Beno, M A; Kini, A M; Wang, H H; Ferraro, J R ^[3]

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1. North Carolina State Univ., Raleigh, NC (USA). Dept. of Chemistry
2. Barcelona Univ. (Spain). Facultad de Quimica
3. Argonne National Lab., IL (USA)

On the basis of ab initio SCF-MO/MP2 and semi-empirical MNDO SCF-MO calculations, we examined the structural characteristics of neutral organic donor molecules BEDT-TTF and BEDO-TTF and their charge-transfer salts. The donor{hor ellipsis}donor and donor{hor ellipsis}anion interactions associated with the C-H bonds of the donor molecules are found to play a crucial role in governing the packing patterns of the donor molecules, which, in turn, greatly influence the physical properties of the donor molecule salts. 14 refs.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: DOE/ER
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6859530
• Report Number(s): CONF-8908191-3; ON: DE90010502
• Resource Relation: Journal Volume: 51; Conference: 1. ISSP international symposium on the physics and chemistry of organic superconductors, Tokyo (Japan), 27-30 Aug 1989
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
BEDT-TTF
MOLECULAR STRUCTURE
SALTS
ANIONS
BINDING ENERGY
CHEMICAL REACTIONS
CRYSTAL STRUCTURE
SUPERCONDUCTORS
CHARGED PARTICLES
ENERGY
HETEROCYCLIC COMPOUNDS
IONS
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
ORGANIC SUPERCONDUCTORS
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory