PMID- 18636771
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20080922
LR  - 20080807
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Linking)
VI  - 112
IP  - 32
DP  - 2008 Aug 14
TI  - Quaternary ammonium room-temperature ionic liquid including an oxygen atom in 
      side chain/lithium salt binary electrolytes: ab initio molecular orbital 
      calculations of interactions between ions.
PG  - 9914-20
LID - 10.1021/jp803866u [doi]
AB  - Interactions of the lithium bis(trifluoromethylsulfonyl)amide (LiTFSA) complex 
      with N, N-diethyl-N-methyl-N-(2-methoxyethyl) ammonium (DEME), 
      1-ethyl-3-methylimidazolium (EMIM) cations, neutral diethylether (DEE), and the 
      DEMETFSA complex were studied by ab initio molecular orbital calculations. An 
      interaction energy potential calculated for the DEME cation with the LiTFSA 
      complex has a minimum when the Li atom has contact with the oxygen atom of DEME 
      cation, while potentials for the EMIM cation with the LiTFSA complex are always 
      repulsive. The MP2/6-311G**//HF/6-311G** level interaction energy calculated for 
      the DEME cation with the LiTFSA complex was -18.4 kcal/mol. The interaction 
      energy for the neutral DEE with the LiTFSA complex was larger (-21.1 kcal/mol). 
      The interaction energy for the DEMETFSA complex with LiTFSA complex is greater 
      (-23.2 kcal/mol). The electrostatic and induction interactions are the major 
      source of the attraction in the two systems. The substantial attraction between 
      the DEME cation and the LiTFSA complex suggests that the interaction between the 
      Li cation and the oxygen atom of DEME cation plays important roles in determining 
      the mobility of the Li cation in DEME-based room temperature ionic liquids.
FAU - Tsuzuki, Seiji
AU  - Tsuzuki S
AD  - National Institute of Advanced Industrial Science and Technology, Tsukuba, 
      Ibaraki 305-8568, Japan. s.tsuzuki@aist.go.jp
FAU - Hayamizu, Kikuko
AU  - Hayamizu K
FAU - Seki, Shiro
AU  - Seki S
FAU - Ohno, Yasutaka
AU  - Ohno Y
FAU - Kobayashi, Yo
AU  - Kobayashi Y
FAU - Miyashiro, Hajime
AU  - Miyashiro H
LA  - eng
PT  - Journal Article
DEP - 20080718
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
EDAT- 2008/07/19 09:00
MHDA- 2008/07/19 09:01
CRDT- 2008/07/19 09:00
PHST- 2008/07/19 09:00 [pubmed]
PHST- 2008/07/19 09:01 [medline]
PHST- 2008/07/19 09:00 [entrez]
AID - 10.1021/jp803866u [doi]
PST - ppublish
SO  - J Phys Chem B. 2008 Aug 14;112(32):9914-20. doi: 10.1021/jp803866u. Epub 2008 Jul 
      18.