WFRF:(Cleland Dougal)
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 04373naa a2200397 4500 | |
| 001 | oai:DiVA.org:lnu-31766 | |
| 003 | SwePub | |
| 008 | 140129s2014 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:uu-219188 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-317662 URI |
| 024 | 7 | a https://doi.org/10.1039/c3ob42399a2 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-2191882 URI |
| 040 | a (SwePub)lnud (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Cleland, Dougalu The University of Newcastle, Australia4 aut |
| 245 | 1 0 | a Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer-template interactions in imprinting of 1,2,3-trichlorobenzene |
| 264 | c 2014 | |
| 264 | 1 | b Royal Society of Chemistry (RSC),c 2014 |
| 338 | a print2 rdacarrier | |
| 520 | a The interactions between each component of the pre-polymerisation mixtures used in the synthesis of molecularly imprinted polymers (MIP) specific for 1,2,3,4,5-pentachlorobenzene (1) and 1,2,3-trichlorobenzene (2) were examined in four molecular dynamics simulations. These simulations revealed that the relative frequency of functional monomer template (FM T) interactions was consistent with results obtained by the synthesis and evaluation of the actual MIPs. The higher frequency of 1 interaction with tri-methylstyrene (TMS; 54.7%) than 1 interaction with pentafluorostyrene (PFS; 44.7%) correlated with a higher imprinting factor (IF) of 2.1 vs. 1.7 for each functional monomer respectively. The higher frequency of PFS interactions with 2 (29.6%) than TMS interactions with 2 (1.9%) also correlated well with the observed differences in IF (3.7) of 2 MIPs imprinted using PFS as the FM than the IF (2,8) of 2 MIPs imprinted using TMS as the FM. The TMS-1 interaction dominated the molecular simulation due to high interaction energies, but the weaker TMS-2 resulted in low interaction maintenance, and thus lower IF values. Examination of the other pre-polymerisation mixture components revealed that the low levels of TMS-2 interaction was, in part, due to interference caused by the cross linker (CL) ethyleneglycol dimethylacrylate (EGDMA) interactions with TMS. The main reason was, however, attributed to MeOH interactions with TMS in both a hydrogen bond and perpendicular configuration. This positioned a MeOH directly above the it-orbital of all TMS for an average of 63.8% of MD2 creating significant interference to pi-pi stacking interactions between 2 and TMS. These findings are consistent with the deviation from the 'normal' molecularly imprinted polymer synthesis ratio of 1 : 4 : 20 (T : FM : CL) of 20 : 1 : 29 and 15 : 6 : 29 observed with 2 and TMS and PFS respectively. Our molecular dynamics simulations correctly predicted the high level of interference from other MIP synthesis components. The effect on PFS-1 interaction by MeOH was significantly lower and thus this system was not adversely affected. | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 653 | a Organic Chemistry | |
| 653 | a Organisk kemi | |
| 700 | 1 | a Olsson, Gustaf D.u Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Linnaeus Ctr Biomat Chem, BMC;BBCL4 aut0 (Swepub:lnu)guolaa |
| 700 | 1 | a Karlsson, Björn C. G.u Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),CCBG;PPL;Linnaeus Ctr Biomat Chem, BMC4 aut0 (Swepub:lnu)hkabj |
| 700 | 1 | a Nicholls, Ian A.u Uppsala universitet,Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Uppsala University,Linnaeus Ctr Biomat Chem, BMC;BBCL,Institutionen för kemi - BMC4 aut0 (Swepub:uu)ianni101 |
| 700 | 1 | a McCluskey, Adamu The University of Newcastle, Australia4 aut |
| 710 | 2 | a The University of Newcastle, Australiab Institutionen för kemi och biomedicin (KOB)4 org |
| 773 | 0 | t Organic and biomolecular chemistryd : Royal Society of Chemistry (RSC)g 12:5, s. 844-853q 12:5<844-853x 1477-0520x 1477-0539 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-31766 |
| 856 | 4 8 | u https://doi.org/10.1039/c3ob42399a |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-219188 |
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