{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2022,3,31]],"date-time":"2022-03-31T10:16:29Z","timestamp":1648721789335},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2012,6,26]],"date-time":"2012-06-26T00:00:00Z","timestamp":1340668800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2012,11]]},"DOI":"10.1007\/s00894-012-1491-3","type":"journal-article","created":{"date-parts":[[2012,6,25]],"date-time":"2012-06-25T12:14:01Z","timestamp":1340626441000},"page":"4909-4915","source":"Crossref","is-referenced-by-count":1,"title":["Dehydration of a polyether type extraction agent and of the corresponding K+ complex: insights into liquid-liquid extraction mechanisms by quantum chemical methods"],"prefix":"10.1007","volume":"18","author":[{"given":"M\u00e1rio","family":"Valente","sequence":"first","affiliation":[]},{"given":"S\u00e9rgio Filipe","family":"Sousa","sequence":"additional","affiliation":[]},{"given":"Alexandre L.","family":"Magalh\u00e3es","sequence":"additional","affiliation":[]},{"given":"Cristina","family":"Freire","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2012,6,26]]},"reference":[{"key":"1491_CR1","doi-asserted-by":"crossref","first-page":"1230","DOI":"10.1007\/s10953-010-9579-9","volume":"39","author":"M Valente","year":"2010","unstructured":"Valente M, Sousa SF, Magalh\u00e3es AL, Freire C (2010) Crown-ether type podands as alkali metal cation extractants: influence of the number of oxygens in the chain. J Solution Chem 39:1230\u20131242. doi: 10.1007\/s10953-010-9579-9","journal-title":"J Solution Chem"},{"key":"1491_CR2","doi-asserted-by":"crossref","first-page":"600","DOI":"10.1021\/ja00732a007","volume":"93","author":"HK Frensdorff","year":"1971","unstructured":"Frensdorff HK (1971) Stability constants of cyclic polyether complexes with univalent cations. J Am Chem Soc 93:600\u2013606. doi: 10.1021\/ja00732a007","journal-title":"J Am Chem Soc"},{"key":"1491_CR3","doi-asserted-by":"crossref","first-page":"7017","DOI":"10.1021\/ja01002a035","volume":"89","author":"CJ Pedersen","year":"1967","unstructured":"Pedersen CJ (1967) Cyclic polyethers and their complexes with metal salts. J Am Chem Soc 89:7017\u20137036. doi: 10.1021\/ja01002a35","journal-title":"J Am Chem Soc"},{"key":"1491_CR4","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1016\/j.bioelechem.2006.05.009","volume":"70","author":"L Rose","year":"2007","unstructured":"Rose L, Jenkins ATA (2007) The effect of the ionophore valinomycin on biomimetic solid supported lipid DPPTE\/ECP membranes. Bioelectrochemistry 70:387\u2013393. doi: 10.1016\/j.bioelechem.2006.05.009","journal-title":"Bioelectrochemistry"},{"key":"1491_CR5","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1016\/j.molstruc.2006.07.043","volume":"832","author":"A Huczynski","year":"2007","unstructured":"Huczynski A, Ratajczak-Sitarz M, Katrusiak A, Brzezinski B (2007) Molecular structure of the 1:1 inclusion complex of monesin A sodium salt with acetonitrile. J Mol Struct 832:84\u201389. doi: 10.1016\/j.molstruc.2006.07.043","journal-title":"J Mol Struct"},{"key":"1491_CR6","first-page":"65","volume":"54","author":"BA Moyer","year":"2005","unstructured":"Moyer BA, Bonnensen PV, Custelcean R, Delmau LH, Hay BP (2005) Strategies for using host-guest chemistry in extractive separations of ionic guests. Kem Ind 54:65\u201387. doi: 10.1002\/chin.200531276","journal-title":"Kem Ind"},{"key":"1491_CR7","doi-asserted-by":"crossref","DOI":"10.1007\/978-94-011-0687-0","volume-title":"Halpern M phase-transfer catalysis, fundamentals, applications and industrial perspectives","author":"CM Starks","year":"1994","unstructured":"Starks CM, Liotta CL (1994) Halpern M phase-transfer catalysis, fundamentals, applications and industrial perspectives. Chapman & Hall, New York, ISBN 0-412-04071-9"},{"key":"1491_CR8","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1246\/bcsj.59.781","volume":"59","author":"T Kakutani","year":"1986","unstructured":"Kakutani T, Nishiwaki Y, Osakai T, Senda M (1986) On the mechanism of transfer of sodium ion across the nitrobenzene\/water interface facilitated by Dibenzo-18-crown-6. Bull Chem Soc Jpn 59:781\u2013788. doi: 10.1246\/bcsj.59.781","journal-title":"Bull Chem Soc Jpn"},{"key":"1491_CR9","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1016\/S0022-0728(98)00367-2","volume":"460","author":"W Schmickler","year":"1999","unstructured":"Schmickler W (1999) A model for assisted ion transfer across liquid | liquid interfaces. J Electroanal Chem 460:144\u2013148. doi: 10.1016\/S0022-0728(98)00367-2","journal-title":"J Electroanal Chem"},{"key":"1491_CR10","doi-asserted-by":"crossref","first-page":"8341","DOI":"10.1021\/jp971773l","volume":"101","author":"T Osakai","year":"1997","unstructured":"Osakai T, Ogata A, Ebina K (1997) Hydration of ions in organic solvent and its significance in the gibbs energy of ion transfer between two immiscible liquids. J Phys Chem B 101:8341\u20138348. doi: 10.1021\/jp971773l","journal-title":"J Phys Chem B"},{"key":"1491_CR11","doi-asserted-by":"crossref","first-page":"5691","DOI":"10.1021\/jp9814193","volume":"102","author":"T Osakai","year":"1998","unstructured":"Osakai T, Ebina K (1998) Non bornian theory of the gibbs energy of ion transfer between two immiscible liquids. J Phys Chem B 102:5691\u20135698. doi: 10.1021\/jp9814193","journal-title":"J Phys Chem B"},{"key":"1491_CR12","doi-asserted-by":"crossref","first-page":"1305","DOI":"10.1021\/cr0403640","volume":"106","author":"T-M Chang","year":"2006","unstructured":"Chang T-M, Dang LX (2006) Recent advances in molecular simulations of ion solvation at liquid interfaces. Chem Rev 106:1305\u20131322. doi: 10.1021\/cr0403640","journal-title":"Chem Rev"},{"key":"1491_CR13","doi-asserted-by":"crossref","first-page":"16455","DOI":"10.1021\/jp051836x","volume":"109","author":"I Chorny","year":"2005","unstructured":"Chorny I, Benjamin I (2005) Hydration shell exchange dynamics during ion transfer across the liquid\/liquid interface. J Phys Chem B 109:16455\u201316462. doi: 10.1021\/jp051836x","journal-title":"J Phys Chem B"},{"key":"1491_CR14","doi-asserted-by":"crossref","first-page":"9296","DOI":"10.1021\/jp904470d","volume":"113","author":"D Rose","year":"2009","unstructured":"Rose D, Benjamin I (2009) Free energy of transfer of hydrated ion clusters from water to an immiscible organic solvent. J Phys Chem B 113:9296\u20139303. doi: 10.1021\/jp903286d","journal-title":"J Phys Chem B"},{"key":"1491_CR15","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/j.theochem.2009.10.025","volume":"946","author":"M Valente","year":"2010","unstructured":"Valente M, Sousa SF, Magalh\u00e3es AL, Freire CA (2010) Comparative molecular dynamics study on the complexation of alkali metal cations by a poly-ethylene-glycol type podand in water and in dichloromethane. J Mol Struct (THEOCHEM) 946:77\u201382. doi: 10.1016\/j.theochem.2009.10.025","journal-title":"J Mol Struct (THEOCHEM)"},{"key":"1491_CR16","doi-asserted-by":"crossref","first-page":"3275","DOI":"10.1007\/s00894-011-1004-9","volume":"17","author":"M Valente","year":"2011","unstructured":"Valente M, Sousa SF, Magalh\u00e3es AL, Freire C (2011) Complexation of alkali metal cations by crown-ether type podands with applications in solvent extraction: insights from quantum calculations. J Mol Model 17:3275\u20133288. doi: 10.1007\/s00894-011-1004-9","journal-title":"J Mol Model"},{"key":"1491_CR17","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1007\/s00214-010-0778-7","volume":"127","author":"M Valente","year":"2010","unstructured":"Valente M, Sousa SF, Magalh\u00e3es AL, Freire C (2010) Factors influencing the binding of a potassium cation to a polyethylene-glycol type podand in liquid-liquid extraction\u2014a molecular dynamics study. Theor Chem Acc 127:681\u2013687. doi: 10.1007\/s00214-010-0778-7","journal-title":"Theor Chem Acc"},{"key":"1491_CR18","doi-asserted-by":"crossref","first-page":"1843","DOI":"10.1021\/jp210786j","volume":"116","author":"M Valente","year":"2012","unstructured":"Valente M, Sousa SF, Magalh\u00e3es AL, Freire C (2012) Transfer of the K+ cation across a water\/dichloromethane interface: a steered molecular dynamics study with implications in cation extraction. J Phys Chem B 116:1843\u20131849. doi: 10.1021\/jp210786j","journal-title":"J Phys Chem B"},{"key":"1491_CR19","doi-asserted-by":"crossref","first-page":"1171","DOI":"10.1007\/s00214-012-1171-5","volume":"131","author":"M Valente","year":"2012","unstructured":"Valente M, Sousa SF, Magalh\u00e3es AL, Freire C (2012) Decomplexation and complexation of alkali metal cations by a crown-ether-type podand in dichloromethane: a steered molecular dynamics study. Theor Chem Acc 131:1171\u20131177. doi: 10.1007\/s00214-012-1171-5","journal-title":"Theor Chem Acc"},{"key":"1491_CR20","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1016\/j.elecom.2004.01.004","volume":"6","author":"MJ Stephenson","year":"2004","unstructured":"Stephenson MJ, Holmes SM, Dryfe RAW (2004) A novel approach to the elucidation of facilitated ion transfer mechanisms at the liquid\/liquid interface. Electrochem Commun 6:294\u2013298. doi: 10.1016\/j.elecom.2004.01.004","journal-title":"Electrochem Commun"},{"key":"1491_CR21","doi-asserted-by":"crossref","first-page":"9632","DOI":"10.1021\/ja00074a031","volume":"115","author":"R-S Tsai","year":"1993","unstructured":"Tsai R-S, Fan W, El Tayar N, Carrupt P-A, Testa B, Kier LB (1993) Solute\u2014water interactions in the organic phase of a biphasic system. 1. Structural influence of organic solutes on the \u201cwater-dragging\u201d effect. J Am Chem Soc 115:9632\u20139639. doi: 10.1021\/ja00074a031","journal-title":"J Am Chem Soc"},{"key":"1491_CR22","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1021\/j100052a054","volume":"98","author":"W Fan","year":"1994","unstructured":"Fan W, Tsai R-S, El Tayar N, Carrupt P-A, Testa B (1994) Solute\u2014water interactions in the organic phase of a biphasic system. 2. Effects of organic phase and temperature on the \u201cwater-dragging\u201d effect. J Phys Chem 98:329\u2013333. doi: 10.1021\/j100052a054","journal-title":"J Phys Chem"},{"key":"1491_CR23","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1007\/s10953-010-9499-8","volume":"39","author":"H-J Bushmann","year":"2010","unstructured":"Bushmann H-J, Mutihac R-C, Schollmeyer E (2010) Interactions between crown ethers and water, methanol, acetone, and acetonitrile in halogenated solvents. J Solution Chem 39:291\u2013299. doi: 10.1007\/s10953-010-9499-9","journal-title":"J Solution Chem"},{"key":"1491_CR24","doi-asserted-by":"crossref","first-page":"421","DOI":"10.2116\/analsci.17.421","volume":"17","author":"Y Kikuchi","year":"2001","unstructured":"Kikuchi Y, Arayashiki Y, Anada T (2001) Hydration to Benzo-15-crown-5, Benzo-18-crown-6 and the Benzo-18-crown-6-potassium ion complex in low-polar organic solvents. Anal Sci 17:421\u2013424. doi: 10.2116\/analsci.17.421","journal-title":"Anal Sci"},{"key":"1491_CR25","unstructured":"Gaussian 09, Revision A.1, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas \u00d6, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ, (2009) Gaussian Inc., Wallingford CT"},{"key":"1491_CR26","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648\u20135652. doi: 10.1063\/1.464913","journal-title":"J Chem Phys"},{"key":"1491_CR27","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785\u2013789. doi: 10.1103\/PhysRevB.37.785","journal-title":"Phys Rev B"},{"key":"1491_CR28","doi-asserted-by":"crossref","first-page":"10439","DOI":"10.1021\/jp0734474","volume":"111","author":"SF Sousa","year":"2007","unstructured":"Sousa SF, Fernandes PA, Ramos MJ (2007) General performance of density functionals. Phys Chem A 111:10439\u201310452. doi: 10.1021\/jp0734474","journal-title":"Phys Chem A"},{"key":"1491_CR29","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"M Cossi","year":"2003","unstructured":"Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J Comput Chem 24:669\u2013681. doi: 10.1002\/jcc.10189 (and references therein)","journal-title":"J Comput Chem"},{"key":"1491_CR30","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"SF Boys","year":"1970","unstructured":"Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol Phys 19:553\u2013566. doi: 10.1080\/00268977000101561","journal-title":"Mol Phys"},{"key":"1491_CR31","doi-asserted-by":"crossref","first-page":"832","DOI":"10.1126\/science.1122154","volume":"331","author":"D Laage","year":"2006","unstructured":"Laage D, Hynes JT (2006) A molecular jump mechanism of water reorientation. Science 331:832\u2013835. doi: 10.1126\/science.1122154","journal-title":"Science"},{"key":"1491_CR32","doi-asserted-by":"crossref","first-page":"12045","DOI":"10.1021\/ja00105a052","volume":"116","author":"D Mootz","year":"1994","unstructured":"Mootz D, Albert A, Schaefgen S, Staeben D (1994) Hydrates of weak and strong bases. 12. 18-crown-6 and water: crystal structure of a binary hydrate. J Am Chem Soc 116:12045\u201312046. doi: 10.1021\/ja00105a052","journal-title":"J Am Chem Soc"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-012-1491-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-012-1491-3\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-012-1491-3","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,6,30]],"date-time":"2019-06-30T07:20:42Z","timestamp":1561879242000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-012-1491-3"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,6,26]]},"references-count":32,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2012,11]]}},"alternative-id":["1491"],"URL":"https:\/\/doi.org\/10.1007\/s00894-012-1491-3","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,6,26]]}}}