The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution
We report a combined computational and experimental study to investigate the influence of the solvent on the electronic and molecular structure of the bis-triazinyl-pyridine (BTP) ligand. Experimental measurements and quantum-chemical calculations using geometries from molecular dynamics simulations...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
2018
|
| In: |
Molecular physics
Year: 2017, Volume: 116, Issue: 4, Pages: 507-514 |
| ISSN: | 1362-3028 |
| DOI: | 10.1080/00268976.2017.1406163 |
| Online Access: | Verlag, Volltext: https://doi.org/10.1080/00268976.2017.1406163
|
| Author Notes: | Michael Trumm, Christian Adam, Carsten Koke, Martin Maiwald, Sebastian Höfener, Andrej Skerencak-Frech, Petra J. Panak and Bernd Schimmelpfennig |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1666860484 | ||
| 003 | DE-627 | ||
| 005 | 20230426142302.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 190605r20182017xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1080/00268976.2017.1406163 |2 doi | |
| 035 | |a (DE-627)1666860484 | ||
| 035 | |a (DE-599)KXP1666860484 | ||
| 035 | |a (OCoLC)1341227557 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 29 |2 sdnb | ||
| 100 | 1 | |a Trumm, Michael |e VerfasserIn |0 (DE-588)1019604360 |0 (DE-627)690963998 |0 (DE-576)358417589 |4 aut | |
| 245 | 1 | 4 | |a The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution |c Michael Trumm, Christian Adam, Carsten Koke, Martin Maiwald, Sebastian Höfener, Andrej Skerencak-Frech, Petra J. Panak and Bernd Schimmelpfennig |
| 264 | 1 | |c 2018 | |
| 300 | |a 8 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a First online: 05 Dec 2017 | ||
| 500 | |a Gesehen am 05.06.2019 | ||
| 500 | |a Published online: 05 Dec 2017 | ||
| 520 | |a We report a combined computational and experimental study to investigate the influence of the solvent on the electronic and molecular structure of the bis-triazinyl-pyridine (BTP) ligand. Experimental measurements and quantum-chemical calculations using geometries from molecular dynamics simulations in different solvent methanol/water mixtures reveal a change in the UV/vis absorption spectra for the investigated BTP compound. This change is investigated further using nuclear magnetic resonance (NMR) techniques, both experimental and computational, to gain insight to ligand conformation. Comparison of experimental and computational results enables the analysis of relevant BTP conformers, which cannot be accessed using experimental measurements alone. Based on this approach, we conclude that the BTP ligands change conformation with decreasing solvent polarity to maximise the lipophilic accessible surface - a concept which is transferrable to various classes of compounds. | ||
| 534 | |c 2017 | ||
| 650 | 4 | |a mixed solvents | |
| 650 | 4 | |a molecular dynamics | |
| 650 | 4 | |a N-donor ligands | |
| 650 | 4 | |a polarity | |
| 700 | 1 | |a Koke, Carsten |e VerfasserIn |0 (DE-588)1160066264 |0 (DE-627)1023175371 |0 (DE-576)505490862 |4 aut | |
| 700 | 1 | |a Maiwald, Martin M. |e VerfasserIn |0 (DE-588)1160066752 |0 (DE-627)1023176319 |0 (DE-576)505492075 |4 aut | |
| 700 | 1 | |a Skerencak-Frech, Andrej |e VerfasserIn |0 (DE-588)141626550 |0 (DE-627)630395519 |0 (DE-576)325028133 |4 aut | |
| 700 | 1 | |a Panak, Petra |e VerfasserIn |0 (DE-588)1084656000 |0 (DE-627)848640217 |0 (DE-576)456626727 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Molecular physics |d London : Taylor & Francis, 1958 |g 116(2018), 4, Seite 507-514 |h Online-Ressource |w (DE-627)302465936 |w (DE-600)1491083-4 |w (DE-576)079719260 |x 1362-3028 |7 nnas |a The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution |
| 773 | 1 | 8 | |g volume:116 |g year:2018 |g number:4 |g pages:507-514 |g extent:8 |a The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution |
| 856 | 4 | 0 | |u https://doi.org/10.1080/00268976.2017.1406163 |x Verlag |x Resolving-System |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20190605 | ||
| 993 | |a Article | ||
| 994 | |a 2018 | ||
| 998 | |g 1084656000 |a Panak, Petra |m 1084656000:Panak, Petra |d 120000 |d 120300 |e 120000PP1084656000 |e 120300PP1084656000 |k 0/120000/ |k 1/120000/120300/ |p 7 | ||
| 998 | |g 141626550 |a Skerencak-Frech, Andrej |m 141626550:Skerencak-Frech, Andrej |p 6 | ||
| 998 | |g 1160066752 |a Maiwald, Martin M. |m 1160066752:Maiwald, Martin M. |d 120000 |d 120300 |e 120000PM1160066752 |e 120300PM1160066752 |k 0/120000/ |k 1/120000/120300/ |p 4 | ||
| 998 | |g 1160066264 |a Koke, Carsten |m 1160066264:Koke, Carsten |d 120000 |d 120300 |e 120000PK1160066264 |e 120300PK1160066264 |k 0/120000/ |k 1/120000/120300/ |p 3 | ||
| 999 | |a KXP-PPN1666860484 |e 3481713592 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title":"The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution","title_sort":"influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution"}],"language":["eng"],"origin":[{"dateIssuedKey":"2018","dateIssuedDisp":"2018"}],"relHost":[{"note":["Gesehen am 19.11.21"],"titleAlt":[{"title":"MP"}],"type":{"bibl":"periodical","media":"Online-Ressource"},"id":{"issn":["1362-3028"],"eki":["302465936"],"zdb":["1491083-4"]},"part":{"text":"116(2018), 4, Seite 507-514","year":"2018","volume":"116","pages":"507-514","issue":"4","extent":"8"},"disp":"The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solutionMolecular physics","title":[{"subtitle":"MP ; an international journal in the field of chemical physics","title":"Molecular physics","title_sort":"Molecular physics"}],"pubHistory":["1.1958 -"],"recId":"302465936","language":["eng"],"origin":[{"publisher":"Taylor & Francis","publisherPlace":"London","dateIssuedDisp":"1958-","dateIssuedKey":"1958"}],"physDesc":[{"extent":"Online-Ressource"}]}],"recId":"1666860484","physDesc":[{"extent":"8 S."}],"person":[{"role":"aut","display":"Trumm, Michael","roleDisplay":"VerfasserIn","given":"Michael","family":"Trumm"},{"role":"aut","display":"Koke, Carsten","roleDisplay":"VerfasserIn","given":"Carsten","family":"Koke"},{"roleDisplay":"VerfasserIn","given":"Martin M.","family":"Maiwald","role":"aut","display":"Maiwald, Martin M."},{"given":"Andrej","family":"Skerencak-Frech","roleDisplay":"VerfasserIn","display":"Skerencak-Frech, Andrej","role":"aut"},{"roleDisplay":"VerfasserIn","given":"Petra","family":"Panak","role":"aut","display":"Panak, Petra"}],"note":["First online: 05 Dec 2017","Gesehen am 05.06.2019","Published online: 05 Dec 2017"],"name":{"displayForm":["Michael Trumm, Christian Adam, Carsten Koke, Martin Maiwald, Sebastian Höfener, Andrej Skerencak-Frech, Petra J. Panak and Bernd Schimmelpfennig"]},"type":{"media":"Online-Ressource","bibl":"article-journal"},"id":{"doi":["10.1080/00268976.2017.1406163"],"eki":["1666860484"]}} | ||
| SRT | |a TRUMMMICHAINFLUENCEO2018 | ||