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5. Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles

Author

Sutrisno, Andre, Lo, Andy Y.H., Tang, Joel A., Dutton, Jason L., Farrar, Gregg J., Ragogna, Paul J., Zheng, Shaohui, Autschbach, Jochen, and Schurko, Robert W.

Subjects
Carbenes -- Chemical properties, Selenium -- Properties, Nuclear magnetic resonance spectroscopy -- Research, Chemical synthesis -- Observations, Chemistry, Observations, Chemical properties, Research, Properties
Abstract

A preliminary study involving solid-state [sup.77.Se] NMR spectroscopy and first principles calculations of [sup.77.Se] NMR parameters in Se--N heterocycles is reported. [sup.77.Se] CP/MAS NMR spectra of the ring systems reveal expansive selenium chemical shift (CS) tensors, which are extremely sensitive to molecular geometry, symmetry, ligand substitution, and intermolecular contacts. For systems with known crystal structures, hybrid density functional theory (DFT) calculations of selenium nuclear magnetic shielding (NMS) tensors were carried out, and tensor orientations in the molecular frames examined. Additional DFT calculations of selenium NMS tensors are presented, along with a detailed analysis of pairs of occupied and virtual molecular orbitals that give rise to the Se NMS tensors. A new naturalized local molecular orbital (NLMO) analysis under the same DFT framework is also discussed. Collectively, the NMR data and first principles calculations provide understanding of the influences of electronic structure, bonding, and intermolecular interactions on the selenium NMS tensors, allowing for (i) prediction of unknown molecular structures and (ii) insight into the positions of the stereochemically active selenium lone pairs. Key words: solid-state NMR, [sup.77.Se] NMR, ab initio calculations, chemical shielding, main-group inorganic chemistry, heterocycles, DFT calculations, MO analysis, Gaussian 03, ADF. On rapporte les resultats d'une etude preliminaire de spectroscopie RMN du [sup.77.Se] a l'etat solide et de calculs a partir de principes fondamentaux des parametres RMN du [sup.77.Se] dans des heterocycles Se-N. Les spectres RMN des systemes cycliques par la technique de la rotation a l'angle magique avec polarisation croisee (RAMPC) mettent en evidence l'existence d'un large eventail de tenseurs du deplacement chimique (DC) du selenium qui sont extremement sensibles a la geometrie moleculaire, a la substitution par des ligands et aux contacts intermoleculaires. Pour les systemes dont on connait les structures cristallines, on a effectue des calculs des tenseurs de blindage magnetique nucleaire (BMN) du selenium avec la theorie de la fonctionnelle de la densite (TFD) hybride et on a examine les orientations des tenseurs dans des cadres moleculaires. On rapporte les resultats de calculs effectues sur la base de la TFD des tenseurs de blindage magnetique nucleaire ainsi qu'une analyse detaillee des paires d'orbitales moleculaires occupees et virtuelles qui donnent lieu aux tenseurs de blindage magnetique nucleaire du selenium. On discute aussi d'une nouvelle analyse de l'orbitale moleculaire naturalisee (OMLN) dans le meme cadre de la TFD. Pris collectivement, les donnees de la RMN et les calculs a partir de principes fondamentaux permettent de comprendre les influences de la structure electronique, des liaisons et des interactions intermoleculaires sur les tenseurs de BMN et aussi (i) de faire des predictions pour 15 structures moleculaires inconnues et (ii) de se faire une idee sur les positions des paires d'electrons libres du selenium qui sont actives d'un point de vue stereochimique. Mots-cles : RMN a l'etat solide, RMN du [sup.77.Se], calculs ab initio, blindage chimique, chimie inorganique du groupe principal, heterocycles, calculs TFD, analyse des OM, gaussienne 03, fonctionnelle de la densite d'Amsterdam (FDA). [Traduit par la Redaction], Introduction Carbenes are known to be important reaction intermediates, and there is an enormous amount of literature reporting their syntheses, structures, and reactivities. (1-7) Since the first report of the [...]

Published
2009
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14. Identifying Short-Range Disorder in Crystalline Bulk Cu 2 SnS 3 Phases: A Solid-State Nuclear Magnetic Resonance Spectroscopic Investigation

Author

Pogue, Elizabeth Ann, Paris, Michael, Sutrisno, Andre, Lafond, Alain, Johnson, Nicole, Shoemaker, Daniel, Rockett, Angus, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), and Université de Nantes (UN)-Université de Nantes (UN)

Subjects
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2018

21. Macromol. Chem. Phys. 24/2017

Author

Bakir, Mete, primary, Meyer, Jacob L., additional, Hussainova, Irina, additional, Sutrisno, Andre, additional, Economy, James, additional, and Jasiuk, Iwona, additional

Published
2017
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25. Comprehensive Multiphase (CMP) NMR Monitoring of the Structural Changes and Molecular Flux Within a Growing Seed

Author

Fortier-McGill, Blythe E., primary, Dutta Majumdar, Rudraksha, additional, Lam, Leayen, additional, Soong, Ronald, additional, Liaghati-Mobarhan, Yalda, additional, Sutrisno, Andre, additional, de Visser, Ries, additional, Simpson, Myrna J., additional, Wheeler, Heather L., additional, Campbell, Malcolm, additional, Gorissen, Antonie, additional, and Simpson, André J., additional

Published
2017
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27. Slag‐fly ash and slag‐metakaolin binders: Part II—Properties of precursors and NMR study of poorly ordered phases.

Author

Sankar, Kaushik, Sutrisno, Andre, and Kriven, Waltraud M.

Subjects
*NUCLEAR magnetic resonance spectroscopy, *SLAG, *FLY ash, *NUCLEAR magnetic resonance, *PORTLAND cement, *ECOLOGICAL impact
Abstract

Sodium silicate‐activated slag‐fly ash binders (SFB) and slag‐metakaolin binders (SMKB) are room‐temperature hardening binders that have excellent mechanical properties and a significantly lower carbon footprint than ordinary Portland cement (OPC). The aim of this study was to use nuclear magnetic resonance (NMR) spectroscopy to study the nanostructure of poorly ordered phases in SFB by varying slag/fly ash ratio, curing time, and curing temperature. Fly ash was completely substituted with metakaolin and the effect of this substitution on the poorly ordered phases was studied. It was observed that the proportion of geopolymer was generally higher in SMKB when compared to SFB. Although C–N–A–S–H and geopolymer coexisted in SFB and SMKB, C–N–A–S–H was the major product phase formed. The mean chain length (MCL) and the structure of C–N–A–S–H gel were estimated as a function of time, temperature, and slag/fly ash ratio. The MCL was found to have a negative correlation with slag/fly ash ratio and Ca/(Si+Al) ratio, but positive correlation with curing temperature. The average Si/Al atom ratios for geopolymers were also estimated. Lastly, the increased proportion of five‐coordinated aluminum (Al(V)) in metakaolin resulted in the decreased unreacted metakaolin in the hardened binder but did not increase the geopolymer content. [ABSTRACT FROM AUTHOR]

Published
2019
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31. Synthesis of Pyridine– and Pyrazine–BF3 Complexes and Their Characterization in Solution and Solid State

Author

Chénard, Etienne, primary, Sutrisno, Andre, additional, Zhu, Lingyang, additional, Assary, Rajeev S., additional, Kowalski, Jeffrey A., additional, Barton, John L., additional, Bertke, Jeffery A., additional, Gray, Danielle L., additional, Brushett, Fikile R., additional, Curtiss, Larry A., additional, and Moore, Jeffrey S., additional

Published
2016
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34. Solid-State Nuclear Magnetic Resonance Spectroscopy of Unreceptive Quadrupolar Nuclei in Inorganic Materials

Author

Sutrisno, Andre

Subjects
unreceptive nuclei, Inorganic Chemistry, ultrahigh field, microporous materials, Materials Science and Engineering, 2D layered and 3D framework materials, Materials Chemistry, solid-state NMR, zeolites, QCPMG, Physical Chemistry, MOFs
Abstract

Preparation and characterization of inorganic materials is a crucial practice because understanding the relationship between structure and property is important for improving current performance and developing novel materials. Many metal centers in technologically and industrially important materials are unreceptive low-γ quadrupolar nuclei (i.e., possessing low natural abundance, low NMR frequencies and large quadrupole moments) and they usually give rise to very broad NMR resonances and low signal-to-noise ratios, making it difficult to acquire their solid-state NMR spectra. This thesis focuses on the characterization of inorganic materials using solid-state NMR (SSNMR) spectroscopy at very high magnetic field of 21.1 T in combination with quantum chemical calculations for computational modeling. In the first part of this thesis, 67Zn and 17O SSNMR studies of several microporous materials were reported. The results of 67Zn SSNMR studies from several important metal-organic frameworks (MOFs), in particular, zeolitic imidazolate frameworks (ZIFs) were presented. 67Zn SSNMR spectroscopy was used to gain structural information regarding the desolvation process in MOF-5. Furthermore, 67Zn SSNMR spectroscopy were utilized to study the host-guest interactions in ZIF-8 loaded with different guest molecules. Static 67Zn SSNMR spectra of microporous zinc phosphites (ZnP) and zinc phosphates (ZnPO) were also acquired at natural abundance. The Gaussian calculation results on a model cluster for ZnP indicate that Zn–O bond length is the most dominant factor to the observed quadrupolar coupling constant (CQ) among other geometric parameters around Zn centres. The local structures of the framework oxygen sites in molecular sieve SAPO-34 were directly probed by several 17O SSNMR techniques. The involvement of water vapor during the SAPO-34 formation in dry-gel conversion (DGC) synthesis was also investigated. In the second part, 91Zr and 33S SSNMR spectra of layered zirconium phosphates (ZrP) and transition metal disulfides (MS2) were obtained. The empirical correlations between NMR parameters and various structural parameters were used for obtaining partial structural information in Li+ and Co(NH3)63+ exchanged layered ZrP. For a series of closely related MS2 materials, the observed differences in the CQ(33S) values were rationalized by considering the difference in their geometrical arrangements. The final part of this thesis featured two examples of SSNMR spectroscopy of “exotic” nuclei in some interesting inorganic materials. (i) The experimental 135/137Ba SSNMR spectroscopy and theoretical studies of β-BBO, an important non-linear optical (NLO) material, indicate that the true crystal structure of β-BBO is R3c space group rather than R3. (ii) An ultrahigh field natural abundance 73Ge SSNMR study of two representative germanium containing materials [GeCl2•dioxane and GePh4] demonstrated that acquiring 73Ge wideline NMR spectra of germanium compounds where the Ge experiences an extremely large quadrupolar interaction is feasible and that the small 73Ge chemical shielding anisotropy (CSA) can be directly measured.

Published
2012

35. Comprehensive Multiphase (CMP) NMR Monitoring of the Structural Changes and Molecular Flux Within a Growing Seed

Author

Fortier-McGill, Blythe E., Dutta Majumdar, Rudraksha, Lam, Leayen, Soong, Ronald, Liaghati-Mobarhan, Yalda, Sutrisno, Andre, de Visser, Ries, Simpson, Myrna J., Wheeler, Heather L., Campbell, Malcolm, Gorissen, Antonie, and Simpson, André J.

Abstract

A relatively recent technique termed comprehensive multiphase (CMP) NMR spectroscopy was used to investigate the growth and associated metabolomic changes of 13C-labeled wheat seeds and germinated seedlings. CMP-NMR enables the study of all phases in intact samples (i.e., liquid, gel-like, semisolid, and solid), by combining all required electronics into a single NMR probe, and can be used for investigating biological processes such as seed germination. All components, from the most liquid-like (i.e., dissolved metabolites) to the most rigid or solid-like (seed coat) were monitored in situover 4 days. A wide range of metabolites were identified, and after 96 h of germination, the number of metabolites in the mobile phase more than doubled in comparison to 0 h (dry seed). This work represents the first application of CMP-NMR to follow biological processes in plants.

Published
2024
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36. Oxygen-Induced Ordering in Bulk Polycrystalline Cu2ZnSnS4by Sn Removal

Author

Pogue, Elizabeth A., Sutrisno, Andre, Johnson, Nicole E., Shoemaker, Daniel P., and Rockett, Angus A.

Abstract

Solid-state nuclear magnetic resonance spectroscopy, X-ray diffraction, and Raman spectroscopy were used to show that Cu2ZnSnS4(CZTS) bulk solids grown in the presence of oxygen had improved cation ordering compared to bulk solids grown without oxygen. Oxygen was shown to have negligible solubility in the CZTS phase. The addition of oxygen resulted in the formation of SnO2, leading to Sn-deficient CZTS. At the highest oxygen levels, other phases such as Cu9S5and ZnS were observed. Beneficial ordering was only observed in samples produced with more than 2 at. % oxygen in the precursor materials but did not occur in samples designed with excess Sn and O. Thus, it is the removal of Sn and formation of Sn-deficient CZTS that improves ordering rather than the presence of SnO2or O alone. These results indicate that using oxygen or air annealing to tailor the Sn content of CZTS followed by an etching step to remove SnO2may significantly improve the properties of CZTS.

Published
2024
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37. Effects of calcium on setting mechanism of metakaolin-based geopolymer.

Author

Chen, Xu, Sutrisno, Andre, and Struble, Leslie J.

Subjects
*KAOLIN, *POLYMERS, *CALCIUM, *SOLID state chemistry, *DISSOLUTION (Chemistry), *GELATION
Abstract

Geopolymer setting is seen to be substantially accelerated by addition of calcium and the objective of this study was to determine the mechanism for this effect by examining metakaolin geopolymers with and without calcium. Solid-state 27Al NMR tests were used to examine the dissolution extent both qualitatively and quantitatively. Solid-state 29Si NMR tests were conducted to determine the amount and structure of each phase. Prior to the quantitative tests, chemical extractions were used to facilitate assignment of peaks in each spectrum. On addition of calcium, it was found that both the rate and the extent of metakaolin dissolution were enhanced. Accelerating dissolution increases the Al concentration in solution, thus reducing Si/Al available for geopolymer gel formation and further accelerating the gel formation to cause faster setting. Although C-A-S-H was observed in the calcium mix, no evidence indicated that it is directly involved in setting. [ABSTRACT FROM AUTHOR]

Published
2018
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45. Identifying Short-Range Disorder in Crystalline Bulk Cu2SnS3Phases: A Solid-State Nuclear Magnetic Resonance Spectroscopic Investigation

Author

Pogue, Elizabeth Ann, Paris, Michael, Sutrisno, Andre, Lafond, Alain, Johnson, Nicole, Shoemaker, Daniel P., and Rockett, Angus A.

Abstract

Cu2SnS3has recently attracted attention as a low-cost, earth-abundant absorber material for thin-film solar cells. Unfortunately, multiple Cu2SnS3structures exist and the conditions under which different structures form are poorly defined. The structures of tetragonal and monoclinic Cu2SnS3phases are clarified by use of solid-state nuclear magnetic resonance spectroscopy (ssNMR). The monoclinic Cu2SnS3phase is shown to form under Sn-rich, Cu-poor conditions and the tetragonal Cu2SnS3phase forms under Cu-rich, Sn-poor conditions, indicating that there is a composition difference between the structures that has not previously been reported. Furthermore, the monoclinic phase is destabilized at temperatures between 200 and 345 °C, when the material becomes tetragonal.

Published
2018
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46. Driving selective aerobic oxidation of alkyl aromatics by sunlight on alcohol grafted metal hydroxides

Author

Sarina, Sarina, Zhu, Huai, Zheng, Zhanfeng, Bottle, Steven, Chang, Jin, Ke, Xuebin, Zhao, Jincai, Huang, Yining, Sutrisno, Andre, Willans, Mathew, Li, Guoran, Sarina, Sarina, Zhu, Huai, Zheng, Zhanfeng, Bottle, Steven, Chang, Jin, Ke, Xuebin, Zhao, Jincai, Huang, Yining, Sutrisno, Andre, Willans, Mathew, and Li, Guoran

Abstract

It is very difficult to selectively oxidise stable compounds such as toluene and xylenes to useful chemicals with molecular oxygen (O 2) under moderate conditions. To achieve high conversion and less over-oxidised products, a new class of photocatalysts, metal hydroxide nanoparticles grafted with alcohols, is devised. They can efficiently oxidise alkyl aromatic compounds with O 2 using visible or ultraviolet light or even sunlight to generate the corresponding aldehydes, alcohols and acids at ambient temperatures and give very little over-oxidation. For example toluene can be oxidised with a 23% conversion after a 48-hour exposure to sunlight with 85% of the product being benzaldehyde, and only a trace of CO 2.The surface complexes grafted onto metal hydroxides can absorb light, generating free radicals on the surface, which then initiate aerobic oxidation of the stable alkyl aromatic molecules with high product selectivity. This mechanism is distinctly different from those of any known catalysts. The use of the new photocatalysts as a controlled means to generate surface radicals through light excitation allows us to drive the production of fine organic chemicals at ambient temperatures with sunlight. The process with the new photocatalysts is especially valuable for temperature-sensitive syntheses and a greener process than many conventional thermal reactions. © 2012 The Royal Society of Chemistry.

Published
2012

47. Comprehensive Multiphase NMR Spectroscopy of Intact 13C-Labeled Seeds

Author

Lam, Leayen, primary, Soong, Ronald, additional, Sutrisno, Andre, additional, de Visser, Ries, additional, Simpson, Myrna J., additional, Wheeler, Heather L., additional, Campbell, Malcolm, additional, Maas, Werner E., additional, Fey, Michael, additional, Gorissen, Antonie, additional, Hutchins, Howard, additional, Andrew, Brian, additional, Struppe, Jochem, additional, Krishnamurthy, Sridevi, additional, Kumar, Rajeev, additional, Monette, Martine, additional, Stronks, Henry J., additional, Hume, Alan, additional, and Simpson, André J., additional

Published
2013
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