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NMR Spin-Spin Coupling Constants in Polymethine Dyes as Polarity Indicators
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0003-0185-5724
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. (Swedish E-Science Research Center)ORCID-id: 0000-0003-2729-0290
Vise andre og tillknytning
2012 (engelsk)Inngår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 18, nr 37, s. 11677-11684Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Herein, we explore the use of spinspin coupling constants (SSCCs) in merocyanine (MCYNE) dyes as indicators of polarity. For this purpose, we use CarParrinello hybrid quantum mechanics/molecular mechanics (QM/MM) to determine the structures of MCYNE in solvents of different polarity, followed by computations of the SSCCs by using QM/MM linear-response theory. The molecular geometry of MCYNE switches between neutral, cyanine-like, and zwitterionic depending on the polarity of the solvent. This structural variation is clearly reflected in the proton SSCCs in the polymethine backbone, which are highly sensitive to the dielectric nature of the environment; this mechanism can be used as a polarity indicator for different microenvironments. This result is highlighted by computing the SSCCs of the MCYNE probe in the cavity of the beta-lactoglobulin protein. The computed SSCCs clearly indicate a non-polar hydrophobic dielectric nature of this cavity.

sted, utgiver, år, opplag, sider
2012. Vol. 18, nr 37, s. 11677-11684
Emneord [en]
dyes, merocyanines, NMR spectroscopy, polarity, structure elucidation
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-102901DOI: 10.1002/chem.201200270ISI: 000308313100025PubMedID: 22887687Scopus ID: 2-s2.0-84865746711OAI: oai:DiVA.org:kth-102901DiVA, id: diva2:558605
Forskningsfinansiär
Swedish e‐Science Research Center
Merknad

QC 20121004

Tilgjengelig fra: 2012-10-04 Laget: 2012-09-28 Sist oppdatert: 2020-03-09bibliografisk kontrollert

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Natarajan Arul, MuruganÅgren, Hans

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Natarajan Arul, MuruganAidas, KestutisRinkevicius, ZilvinasÅgren, Hans
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