Article
Chemistry, Multidisciplinary
Jakob Moebs, Gina Stuhrmann, Florian Weigend, Johanna Heine
Summary: Studying structurally related families of compounds is important for understanding material properties. We present compounds with the [Sb2nI6n+4](4-) family of anions, including the largest halogenido pentelate anion reported so far. These compounds show clear trends in their optical properties, and their structure-property relationships can be understood using quantum chemical investigations.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Sebastian Mai, Sarah Klingler, Ivan Trentin, Julian Kund, Marcus Holzer, Anastasia Andreeva, Robert Stach, Christine Kranz, Carsten Streb, Boris Mizaikoff, Leticia Gonzalez
Summary: The study reveals that IR and UV/Vis spectroscopic signatures can distinguish between oxidation states of the manganese-based water oxidation catalyst. The V=O stretching vibrations and multiple bands in the 1450-1550 cm(-1) region show systematic changes upon oxidation/reduction. UV/Vis spectra predict characteristic features and transitions for different oxidation states.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Organic
Jamie S. Sweet, Sundaram Rajkumar, Paul Dingwall, Peter C. Knipe
Summary: This research developed a novel synthetic approach to generate a library of axially chiral N-aryl quinolinium salts inspired by naturally occurring molecules, with enantiopurities up to 93% ee obtained via a four-step route. The axial stereochemistry was controlled through an enantioselective ring-closing Buchwald-Hartwig coupling reaction. The structure and properties of the salts were examined by various methods, revealing high rotational barriers and solvatochromic behavior.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Jaekak Yoo, Seung Mi Lee, Kyoungeun Lee, Seong Chu Lim, Mun Seok Jeong, Jaeseok Kim, Tae Geol Lee
Summary: Researchers successfully identified the regions rich in C-H and C-O functional groups in graphene oxide using infrared imaging and UV-visible absorption spectroscopy. The electronic behavior of these regions was analyzed, and the results were validated using density functional theory calculation.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Tatjana Wall, Marko Leist, Fabian Dietrich, Werner R. Thiel, Markus Gerhards
Summary: A concept for quantifying cooperative effects in transition-metal complexes is demonstrated through a series of novel mono- and binuclear complexes based on a specific ligand. These complexes containing iridium, platinum, and palladium were studied for their absorption and fluorescence spectra, with a focus on electronic absorptions and energetic shifts between mononuclear and dinuclear complexes. Fluorescence spectra were also analyzed in relation to the concept of cooperativity.
Article
Multidisciplinary Sciences
Pauline Colinet, Hannah Byron, Sami Vuori, Juha-Pekka Lehtio, Pekka Laukkanen, Ludo Van Goethem, Mika Lastusaari, Tangui Le Bahers
Summary: This study reports and compares the photochromic properties of three aluminosilicate natural minerals. An innovative experimental and computational approach is used to understand the origin of these properties. The stability of the colored form is found to be related to the motion of sodium atoms.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Meng Sun, Zhenning Yan, Wenwen Chu
Summary: The molecular interactions between the active pharmaceutical ingredient ionic liquid domiphen salicylate ([Dom][Sal]) and some amino acids in aqueous solution were studied. The properties of the amino acids in the solution were determined, and the effects of temperature, concentration, and the length of the amino acid chain on these properties were discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Spectroscopy
Hanna S. Abbo, Chin Hung Lai, Salam J. J. Titinchi
Summary: The electronic spectra of chalcone derivatives were measured in ethanol and cyclohexane. Three band systems were identified, including local excitation of PhCH and PhCO rings and a charge transfer band associated with the CO-CH=CH moiety. The solvent affects the absorption spectra and causes the charge transfer band to consist of two electronic transitions. The study also investigated the effect of substituents on the phenyl rings of the chalcone derivatives.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Lasse Hunger, Loai Al-Sheakh, Dzmitry H. Zaitsau, Sergey P. Verevkin, Andreas Appelhagen, Alexander Villinger, Ralf Ludwig
Summary: This research reveals that a carboxyl-functionalized ionic liquid exhibits three types of hydrogen bonding, including single hydrogen bonds between cation and anion, as well as single and double hydrogen bonds between cations of like charge. Through various experimental and computational methods, the hydrogen bonding in the solid, liquid, and gaseous states of the ionic liquid is analyzed and characterized.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Emmanuel Adeniyi, Olivia Grounds, Zachary Stephens, Matthias Zeller, Sergiy Rosokha
Summary: The similarities and differences between halogen bonding and hydrogen bonding were investigated in this study. Experimental and computational methods were used to analyze the interactions between CHX3 (X=I, Br, Cl) and aromatic and aliphatic amines. The strengths of these complexes correlated with the electrostatic potentials on the interacting atoms' surfaces. However, their spectral properties were distinct, with halogen-bonded complexes showing new absorption bands in the UV-Vis spectra. Additionally, the NMR signals of haloform protons were shifted in different directions depending on the type of bonding.
Article
Chemistry, Multidisciplinary
Jens H. Tran, Philipp Traber, Bianca Seidler, Helmar Goerls, Stefanie Graefe, Martin Schulz
Summary: In this study, a novel copper complex with intense absorption properties in the visible and near-infrared (NIR) regions was developed. The absorption is attributed to low-energy metal-to-ligand charge-transfer bands, which arise from the destabilized copper-based donor states induced by the chelating anionic ligands. These findings provide a new route to achieving panchromatic absorption in Cu(I) complexes.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Organic
Madhurima Poddar, Yogajivan Rout, Rajneesh Misra
Summary: In this study, a series of donor-acceptor substituted phenothiazine based chromophores were designed and synthesized, with the incorporation of a cyano-based acceptor to enhance the donor-acceptor strength and reduce the optical band gaps. Experimental results were supported by DFT and TD-DFT calculations, showing red shifted absorption bands and lower optical band gaps in the chromophores with TCBD acceptor.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Qianqian Yue, Yu Li, Yuanyue Wang, Yanying Zhao
Summary: This study investigated the properties and structures of 2(3H)-benzothiazolone (2-BTO) in crystalloid using infrared and Raman spectroscopies, combined with density functional theoretical (DFT) calculation. The results showed that the dimer of 2-BTO was stabilized by strong intermolecular hydrogen bonds (HBs) in the crystalline state. However, the hydrogen bonds between 2-BTO and methanol or water solvents in methanol or water solvents were not as strong as the HBs of the dimer.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Jianqiang Zhao, Yue Zhang, Xin Yan, Lihua Gan, Guanlei Wang
Summary: The UV-vis spectra of azobenzene containing carboxyl group were investigated using density functional theory calculations. The results showed that substitutions of carboxyl groups did not significantly affect the coplanarity of azobenzene. Compared to azobenzene, P-COOH-trans exhibited a red shift in the wavelength of maximum absorption, while M-COOH-trans showed a blue shift in the UV-vis spectra. Additionally, the experimental synthesis of P-COOH and M-COOH confirmed the good agreement between the calculation results and the actual data.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Spectroscopy
Smita Verma, Velayutham Ravichandiran, Nihar Ranjan
Summary: A selective fluorescence sensor for carbonate ions has been developed in this study, which can rapidly detect low concentrations of carbonate ions. Experimental results demonstrate direct interaction between the sensor and carbonate ions, with potential implications for disease prevention and toxicity assessment.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemical Research Methods
Riin Rebane, Toomas Rodima, Agnes Kuett, Koit Herodes
JOURNAL OF CHROMATOGRAPHY A
(2015)
Article
Chemistry, Organic
Jaan Saame, Toomas Rodima, Sofja Tshepelevitsh, Agnes Kutt, Ivari Kaljurand, Toiv Haljasorg, Ilmar A. Koppel, Ivo Leito
JOURNAL OF ORGANIC CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Anamarija Bris, Pavle Troselj, Davor Margetic, Lucia Flamigni, Barbara Ventura
Article
Chemistry, Multidisciplinary
Eno Paenurk, Karl Kaupmees, Daniel Himmel, Agnes Kutt, Ivari Kaljurand, Ilmar A. Koppel, Ingo Krossing, Ivo Leito
Article
Chemistry, Organic
Agnes Kutt, Sigrid Selberg, Ivari Kaljurand, Sofja Tshepelevitsh, Agnes Heering, Astrid Darnell, Karl Kaupmees, Mare Piirsalu, Ivo Leito
TETRAHEDRON LETTERS
(2018)
Article
Chemistry, Multidisciplinary
Agnes Kuett, Ilmar A. Koppel
Review
Chemistry, Organic
Sofja Tshepelevitsh, Agnes Kutt, Maert Lokov, Ivari Kaljurand, Jaan Saame, Agnes Heering, Paul G. Plieger, Robert Vianello, Ivo Leito
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2019)
Article
Chemistry, Multidisciplinary
Agnes Kutt, Gunnar Jeschke, Lauri Toom, Jaak Nerut, Christopher A. Reed
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Chemistry, Multidisciplinary
Cihang Yu, Agnes Kuett, Gerd-Volker Roeschenthaler, Tomas Lebl, David B. Cordes, Alexandra M. Z. Slawin, Michael Buehl, David O'Hagan
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Organic
Gareth J. Rowlands, Rebecca J. Severinsen, Jenna K. Buchanan, Karl J. Shaffer, Heather T. Jameson, Nishani Thennakoon, Ivo Leito, Mart Lokov, Agnes Kutt, Robert Vianello, Ines Despotovic, Nena Radic, Paul G. Plieger
JOURNAL OF ORGANIC CHEMISTRY
(2020)
Article
Chemistry, Organic
Agnes Kutt, Sofja Tshepelevitsh, Jaan Saame, Mart Lokov, Ivari Kaljurand, Sigrid Selberg, Ivo Leito
Summary: The study expanded the equilibrium acidity scale in acetonitrile, now containing 231 acids linked by 569 Delta pK(a) measurements, spanning 30 orders of magnitude. Correlation equations were developed for estimating pK(a) values in different solvents based on values in acetonitrile, demonstrating a sufficient accuracy for many applications. This scale is expected to be a useful tool for various research areas such as organic chemistry, electrochemical power sources, and catalysis.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Organic
Marta-Lisette Pikma, Maert Lokov, Sofja Tshepelevitsh, Jaan Saame, Toiv Haljasorg, Lauri Toom, Sigrid Selberg, Ivo Leito, Agnes Kutt
Summary: This work synthesized and characterized a new group of bases with benzophenoneiminyl (bpi) moiety. The convenient one-pot approach was used to prepare the title compound tris(benzophenoneimino)phosphane (P(bpi)(3)) 1. It can be considered as a preferred method for preparing other (amino)phosphanes when lithio-intermediates and/or protonated phosphane is not suitable. Further investigations showed that phosphane 1 could be used to prepare a range of related phosphonium cations and phosphazenes, and some bulky substances were capable of forming P-N heterocycles.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ali Ghiami-Shomami, Sofja Tshepelevitsh, Eliise Tammekivi, Mihkel Ilisson, Anton Mastitski, Agnes Kuett, Lauri Toom, Ivo Leito
Summary: The solubilities of mono-aminoacridines (AAs) were computationally studied in various solvents using the COSMO-RS method and confirmed by experiments. The results showed that COSMO-RS is reliable for ranking solvents based on dissolving specific AAs, but not for ranking different AAs in the same solvent. Pyrrolidine and some pyrrolidine-based mixtures were predicted to have significantly high solubilities of AAs, and hydrogen bonding played a considerable role in the solubility. The obtained data and conclusions can be useful in solvent selection for purification, sample preparation for MALDI-MS, and solubility-related applications with other compounds.
Article
Biochemistry & Molecular Biology
Sofja Tshepelevitsh, Agnes Kutt, Ivo Leito
Summary: This paper computationally investigates fluorinated compounds based on sulfolane, cyclopentanone, and gamma-butyrolactone, focusing on their potential application in electrochemical devices and acid-base studies. It searches for solvents with high polarity, good electrochemical stability, and low basicity. The paper estimates various properties of the compounds and studies the effect of fluorination on these properties and bond parameters. The possible synthesis routes of the proposed compounds are outlined.
Article
Chemistry, Inorganic & Nuclear
Lauri Toom, Agnes Kutt, Ivo Leito
DALTON TRANSACTIONS
(2019)