000176007 001__ 176007
000176007 005__ 20180317094821.0
000176007 0247_ $$2doi$$a10.1021/jp3011519
000176007 022__ $$a1089-5639
000176007 02470 $$2ISI$$a000303173700010
000176007 037__ $$aARTICLE
000176007 041__ $$aeng
000176007 245__ $$aIon Selectivity of Crown Ethers Investigated by UV and IR Spectroscopy in a Cold Ion Trap
000176007 260__ $$bAmerican Chemical Society$$c2012
000176007 269__ $$a2012
000176007 336__ $$aJournal Articles
000176007 520__ $$aElectronic and vibrational spectra of benzo-15-crown-5 (B15C5) and benzo-18-crown-6 (B18C6) complexes with alkali metal ions, M+•B15C5 and M+•B18C6 (M = Li, Na, K, Rb and Cs), are measured using UV photodissociation (UVPD) and IR-UV double resonance spectroscopy in a cold, 22-pole ion trap.  We determine the structure of conformers with the aid of density functional theory calculations.  In the Na+•B15C5 and K+•B18C6 complexes, the crown ethers open the most and hold the metal ions at the center of the ether ring, demonstrating the optimum matching in size between the cavity of the crown ethers and the metal ions.  For smaller ions, the crown ethers deform the ether ring to decrease the distance and increase the interaction between the metal ions and oxygen atoms; the metal ions are completely surrounded by the ether ring.  In the case of larger ions, the metal ions are too large to enter the crown cavity and are positioned on it, leaving one of its sides open for further solvation.  Thermochemistry data calculated on the basis of the stable conformers of the complexes suggest that the ion selectivity of crown ethers is controlled primarily by the enthalpy change for the complex formation in solution, which depends strongly on the complex structure.
000176007 6531_ $$aalkali metal ions
000176007 6531_ $$a18-crown-6
000176007 6531_ $$a15-crown-5
000176007 6531_ $$aencapsulation
000176007 6531_ $$aion spectroscopy
000176007 700__ $$0(EPFLAUTH)202372$$aInokuchi, Yoshiya$$g202372
000176007 700__ $$0242817$$aBoyarkin, Oleg V.$$g104570
000176007 700__ $$aKusaka, Ryoji
000176007 700__ $$aHaino, Takeharu
000176007 700__ $$aEbata, Takayuki
000176007 700__ $$0242829$$aRizzo, Thomas R.$$g106239
000176007 773__ $$j116$$q4057$$tJournal of Physical Chemistry A
000176007 909CO $$ooai:infoscience.tind.io:176007$$particle$$pSB
000176007 909C0 $$0252096$$pLCPM$$xU10106
000176007 917Z8 $$x106239
000176007 917Z8 $$x106239
000176007 917Z8 $$x106239
000176007 917Z8 $$x106239
000176007 937__ $$aEPFL-ARTICLE-176007
000176007 973__ $$aOTHER$$rREVIEWED$$sPUBLISHED
000176007 980__ $$aARTICLE