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General Synthetic Method for Si-Fluoresceins and Si-Rhodamines.

ACS central science

Grimm JB, Brown TA, Tkachuk AN, Lavis LD.
PMID: 28979939
ACS Cent Sci. 2017 Sep 27;3(9):975-985. doi: 10.1021/acscentsci.7b00247. Epub 2017 Aug 09.

The century-old fluoresceins and rhodamines persist as flexible scaffolds for fluorescent and fluorogenic compounds. Extensive exploration of these xanthene dyes has yielded general structure-activity relationships where the development of new probes is limited only by imagination and organic chemistry....

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Grimm JB, Brown TA, Tkachuk AN, et al. General Synthetic Method for Si-Fluoresceins and Si-Rhodamines. ACS Cent Sci. 2017;3(9):975-985doi: 10.1021/acscentsci.7b00247.
Grimm, J. B., Brown, T. A., Tkachuk, A. N., & Lavis, L. D. (2017). General Synthetic Method for Si-Fluoresceins and Si-Rhodamines. ACS central science, 3(9), 975-985. https://doi.org/10.1021/acscentsci.7b00247
Grimm, Jonathan B, et al. "General Synthetic Method for Si-Fluoresceins and Si-Rhodamines." ACS central science vol. 3,9 (2017): 975-985. doi: https://doi.org/10.1021/acscentsci.7b00247
Grimm JB, Brown TA, Tkachuk AN, Lavis LD. General Synthetic Method for Si-Fluoresceins and Si-Rhodamines. ACS Cent Sci. 2017 Sep 27;3(9):975-985. doi: 10.1021/acscentsci.7b00247. Epub 2017 Aug 09. PMID: 28979939; PMCID: PMC5620978.
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Greener Route for Synthesis of aryl and alkyl-14H-dibenzo [a.j] xanthenes using Graphene Oxide-Copper Ferrite Nanocomposite as a Recyclable Heterogeneous Catalyst.

Scientific reports

Kumar A, Rout L, Achary LS, Dhaka RS, Dash P.
PMID: 28233832
Sci Rep. 2017 Feb 24;7:42975. doi: 10.1038/srep42975.

A facile, efficient and environmentally-friendly protocol for the synthesis of xanthenes by graphene oxide based nanocomposite (GO-CuFe

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Kumar A, Rout L, Achary LS, et al. Greener Route for Synthesis of aryl and alkyl-14H-dibenzo [a.j] xanthenes using Graphene Oxide-Copper Ferrite Nanocomposite as a Recyclable Heterogeneous Catalyst. Sci Rep. 2017;7:42975doi: 10.1038/srep42975.
Kumar, A., Rout, L., Achary, L. S., Dhaka, R. S., & Dash, P. (2017). Greener Route for Synthesis of aryl and alkyl-14H-dibenzo [a.j] xanthenes using Graphene Oxide-Copper Ferrite Nanocomposite as a Recyclable Heterogeneous Catalyst. Scientific reports, 742975. https://doi.org/10.1038/srep42975
Kumar, Aniket, et al. "Greener Route for Synthesis of aryl and alkyl-14H-dibenzo [a.j] xanthenes using Graphene Oxide-Copper Ferrite Nanocomposite as a Recyclable Heterogeneous Catalyst." Scientific reports vol. 7 (2017): 42975. doi: https://doi.org/10.1038/srep42975
Kumar A, Rout L, Achary LS, Dhaka RS, Dash P. Greener Route for Synthesis of aryl and alkyl-14H-dibenzo [a.j] xanthenes using Graphene Oxide-Copper Ferrite Nanocomposite as a Recyclable Heterogeneous Catalyst. Sci Rep. 2017 Feb 24;7:42975. doi: 10.1038/srep42975. PMID: 28233832; PMCID: PMC5324042.
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Silver/Scandium-Cocatalyzed Bicyclization of β-Alkynyl Ketones Leading to Benzo[c]xanthenes and Naphtho[1,2-b]benzofurans.

The Journal of organic chemistry

Chen K, Liu S, Wang D, Hao WJ, Zhou P, Tu SJ, Jiang B.
PMID: 29028339
J Org Chem. 2017 Nov 03;82(21):11524-11530. doi: 10.1021/acs.joc.7b02134.

The combination of AgTFA and Sc(OTf)

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Chen K, Liu S, Wang D, et al. Silver/Scandium-Cocatalyzed Bicyclization of β-Alkynyl Ketones Leading to Benzo[c]xanthenes and Naphtho[1,2-b]benzofurans. J Org Chem. 2017;82(21):11524-11530doi: 10.1021/acs.joc.7b02134.
Chen, K., Liu, S., Wang, D., Hao, W. J., Zhou, P., Tu, S. J., & Jiang, B. (2017). Silver/Scandium-Cocatalyzed Bicyclization of β-Alkynyl Ketones Leading to Benzo[c]xanthenes and Naphtho[1,2-b]benzofurans. The Journal of organic chemistry, 82(21), 11524-11530. https://doi.org/10.1021/acs.joc.7b02134
Chen, Ke, et al. "Silver/Scandium-Cocatalyzed Bicyclization of β-Alkynyl Ketones Leading to Benzo[c]xanthenes and Naphtho[1,2-b]benzofurans." The Journal of organic chemistry vol. 82,21 (2017): 11524-11530. doi: https://doi.org/10.1021/acs.joc.7b02134
Chen K, Liu S, Wang D, Hao WJ, Zhou P, Tu SJ, Jiang B. Silver/Scandium-Cocatalyzed Bicyclization of β-Alkynyl Ketones Leading to Benzo[c]xanthenes and Naphtho[1,2-b]benzofurans. J Org Chem. 2017 Nov 03;82(21):11524-11530. doi: 10.1021/acs.joc.7b02134. PMID: 29028339.
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Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24.

Physical chemistry chemical physics : PCCP

Iwata S, Akase D, Aida M, Xantheas SS.
PMID: 27385069
Phys Chem Chem Phys. 2016 Jul 20;18(29):19746-56. doi: 10.1039/c6cp02487d.

The influence of the nearest neighbor and next-nearest neighbor water molecules on the strength of the hydrogen (H) bonds was examined for the polyhedral clusters of cubic (H2O)8, dodecahedral (H2O)20 and tetrakaidecahedral (H2O)24 cages. The relative stability and the...

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Iwata S, Akase D, Aida M, et al. Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24. Phys Chem Chem Phys. 2016;18(29):19746-56doi: 10.1039/c6cp02487d.
Iwata, S., Akase, D., Aida, M., & Xantheas, S. S. (2016). Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24. Physical chemistry chemical physics : PCCP, 18(29), 19746-56. https://doi.org/10.1039/c6cp02487d
Iwata, Suehiro, et al. "Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24." Physical chemistry chemical physics : PCCP vol. 18,29 (2016): 19746-56. doi: https://doi.org/10.1039/c6cp02487d
Iwata S, Akase D, Aida M, Xantheas SS. Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24. Phys Chem Chem Phys. 2016 Jul 20;18(29):19746-56. doi: 10.1039/c6cp02487d. PMID: 27385069.
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Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory.

Chemphyschem : a European journal of chemical physics and physical chemistry

Kulesza AJ, Titov E, Daly S, Włodarczyk R, Megow J, Saalfrank P, Choi CM, MacAleese L, Antoine R, Dugourd P.
PMID: 27428813
Chemphyschem. 2016 Oct 05;17(19):3129-3138. doi: 10.1002/cphc.201600650. Epub 2016 Aug 18.

Action spectroscopy has emerged as an analytical tool to probe excited states in the gas phase. Although comparison of gas-phase absorption properties with quantum-chemical calculations is, in principle, straightforward, popular methods often fail to describe many molecules of interest-such...

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Kulesza AJ, Titov E, Daly S, et al. Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory. Chemphyschem. 2016;17(19):3129-3138doi: 10.1002/cphc.201600650.
Kulesza, A. J., Titov, E., Daly, S., Włodarczyk, R., Megow, J., Saalfrank, P., Choi, C. M., MacAleese, L., Antoine, R., & Dugourd, P. (2016). Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory. Chemphyschem : a European journal of chemical physics and physical chemistry, 17(19), 3129-3138. https://doi.org/10.1002/cphc.201600650
Kulesza, Alexander Jan, et al. "Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 17,19 (2016): 3129-3138. doi: https://doi.org/10.1002/cphc.201600650
Kulesza AJ, Titov E, Daly S, Włodarczyk R, Megow J, Saalfrank P, Choi CM, MacAleese L, Antoine R, Dugourd P. Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory. Chemphyschem. 2016 Oct 05;17(19):3129-3138. doi: 10.1002/cphc.201600650. Epub 2016 Aug 18. PMID: 27428813.
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The Performance of Density Functionals for Sulfate-Water Clusters.

Journal of chemical theory and computation

Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M.
PMID: 26587599
J Chem Theory Comput. 2013 Mar 12;9(3):1368-80. doi: 10.1021/ct4000235. Epub 2013 Feb 21.

The performance of 24 density functionals, Hartree-Fock, and MP2 is assessed with respect to the CCSD(T)/CBS* energetics of 49 sulfate-water clusters with three to six water molecules. Included among the density functionals are GGA, meta-GGA, hybrid GGA, hybrid meta-GGA,...

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Mardirossian N, Lambrecht DS, McCaslin L, et al. The Performance of Density Functionals for Sulfate-Water Clusters. J Chem Theory Comput. 2013;9(3):1368-80doi: 10.1021/ct4000235.
Mardirossian, N., Lambrecht, D. S., McCaslin, L., Xantheas, S. S., & Head-Gordon, M. (2013). The Performance of Density Functionals for Sulfate-Water Clusters. Journal of chemical theory and computation, 9(3), 1368-80. https://doi.org/10.1021/ct4000235
Mardirossian, Narbe, et al. "The Performance of Density Functionals for Sulfate-Water Clusters." Journal of chemical theory and computation vol. 9,3 (2013): 1368-80. doi: https://doi.org/10.1021/ct4000235
Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M. The Performance of Density Functionals for Sulfate-Water Clusters. J Chem Theory Comput. 2013 Mar 12;9(3):1368-80. doi: 10.1021/ct4000235. Epub 2013 Feb 21. PMID: 26587599.
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Facile construction and divergent transformation of polycyclic isoxazoles: direct access to polyketide architectures.

Organic letters

Bode JW, Hachisu Y, Matsuura T, Suzuki K.
PMID: 12583726
Org Lett. 2003 Feb 20;5(4):391-4. doi: 10.1021/ol027283f.

[reaction: see text] Base-promoted cyclocondensation of C-chloro oximes with cyclic 1,3-diketones affords functionalized isoxazoles in good yield and under convenient reaction conditions. This process enables the synthesis of highly substituted products with notable functional group tolerance. The products obtained...

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Bode JW, Hachisu Y, Matsuura T, et al. Facile construction and divergent transformation of polycyclic isoxazoles: direct access to polyketide architectures. Org Lett. 2003;5(4):391-4doi: 10.1021/ol027283f.
Bode, J. W., Hachisu, Y., Matsuura, T., & Suzuki, K. (2003). Facile construction and divergent transformation of polycyclic isoxazoles: direct access to polyketide architectures. Organic letters, 5(4), 391-4. https://doi.org/10.1021/ol027283f
Bode, Jeffrey W, et al. "Facile construction and divergent transformation of polycyclic isoxazoles: direct access to polyketide architectures." Organic letters vol. 5,4 (2003): 391-4. doi: https://doi.org/10.1021/ol027283f
Bode JW, Hachisu Y, Matsuura T, Suzuki K. Facile construction and divergent transformation of polycyclic isoxazoles: direct access to polyketide architectures. Org Lett. 2003 Feb 20;5(4):391-4. doi: 10.1021/ol027283f. PMID: 12583726.
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The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials.

The Journal of chemical physics

Fanourgakis GS, Xantheas SS.
PMID: 16689580
J Chem Phys. 2006 May 07;124(17):174504. doi: 10.1063/1.2193151.

The implementation of the physically accurate nonlinear dipole moment surface of the water monomer in the context of the Thole-type, polarizable, flexible interaction potential results in the only classical potential, which, starting from the gas phase value for the...

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Fanourgakis GS, Xantheas SS. The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials. J Chem Phys. 2006;124(17):174504doi: 10.1063/1.2193151.
Fanourgakis, G. S., & Xantheas, S. S. (2006). The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials. The Journal of chemical physics, 124(17), 174504. https://doi.org/10.1063/1.2193151
Fanourgakis, George S, and Xantheas, Sotiris S. "The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials." The Journal of chemical physics vol. 124,17 (2006): 174504. doi: https://doi.org/10.1063/1.2193151
Fanourgakis GS, Xantheas SS. The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials. J Chem Phys. 2006 May 07;124(17):174504. doi: 10.1063/1.2193151. PMID: 16689580.
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High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks.

The Journal of chemical physics

Fanourgakis GS, Aprà E, de Jong WA, Xantheas SS.
PMID: 15847462
J Chem Phys. 2005 Apr 01;122(13):134304. doi: 10.1063/1.1864892.

We report the first harmonic vibrational spectra for each of the lowest lying isomers within the four major families of minima of (H2O)20, namely, the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms. These were obtained at...

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Fanourgakis GS, Aprà E, de Jong WA, et al. High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks. J Chem Phys. 2005;122(13):134304doi: 10.1063/1.1864892.
Fanourgakis, G. S., Aprà, E., de Jong, W. A., & Xantheas, S. S. (2005). High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks. The Journal of chemical physics, 122(13), 134304. https://doi.org/10.1063/1.1864892
Fanourgakis, George S, et al. "High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks." The Journal of chemical physics vol. 122,13 (2005): 134304. doi: https://doi.org/10.1063/1.1864892
Fanourgakis GS, Aprà E, de Jong WA, Xantheas SS. High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks. J Chem Phys. 2005 Apr 01;122(13):134304. doi: 10.1063/1.1864892. PMID: 15847462.
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Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5.

The Journal of chemical physics

Wang XB, Kowalski K, Wang LS, Xantheas SS.
PMID: 20370122
J Chem Phys. 2010 Mar 28;132(12):124306. doi: 10.1063/1.3360306.

We report the study of microsolvated CN(-)(H(2)O)(n) (n=1-5) clusters in the gas phase using a combination of experimental and computational approaches. The hydrated cyanide clusters were produced by electrospray and their structural and energetic properties were probed using temperature-controlled...

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Wang XB, Kowalski K, Wang LS, et al. Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5. J Chem Phys. 2010;132(12):124306doi: 10.1063/1.3360306.
Wang, X. B., Kowalski, K., Wang, L. S., & Xantheas, S. S. (2010). Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5. The Journal of chemical physics, 132(12), 124306. https://doi.org/10.1063/1.3360306
Wang, Xue-Bin, et al. "Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5." The Journal of chemical physics vol. 132,12 (2010): 124306. doi: https://doi.org/10.1063/1.3360306
Wang XB, Kowalski K, Wang LS, Xantheas SS. Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5. J Chem Phys. 2010 Mar 28;132(12):124306. doi: 10.1063/1.3360306. PMID: 20370122.
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Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods.

Sensors (Basel, Switzerland)

Kusaka R, Inokuchi Y, Xantheas SS, Ebata T.
PMID: 22319310
Sensors (Basel). 2010;10(4):3519-48. doi: 10.3390/s100403519. Epub 2010 Apr 08.

We report laser spectroscopic and computational studies of host/guest hydration interactions between functional molecules (hosts) and water (guest) in supersonic jets. The examined hosts include dibenzo-18-crown-6-ether (DB18C6), benzo-18-crown-6-ether (B18C6) and calix[4]arene (C4A). The gaseous complexes between the functional molecular...

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Kusaka R, Inokuchi Y, Xantheas SS, et al. Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods. Sensors (Basel). 2010;10(4):3519-48doi: 10.3390/s100403519.
Kusaka, R., Inokuchi, Y., Xantheas, S. S., & Ebata, T. (2010). Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods. Sensors (Basel, Switzerland), 10(4), 3519-48. https://doi.org/10.3390/s100403519
Kusaka, Ryoji, et al. "Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods." Sensors (Basel, Switzerland) vol. 10,4 (2010): 3519-48. doi: https://doi.org/10.3390/s100403519
Kusaka R, Inokuchi Y, Xantheas SS, Ebata T. Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods. Sensors (Basel). 2010;10(4):3519-48. doi: 10.3390/s100403519. Epub 2010 Apr 08. PMID: 22319310; PMCID: PMC3274231.
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Progress toward red and near-infrared (NIR) emitting saccharide sensors.

Pure and applied chemistry. Chimie pure et appliquee

Sibrian-Vazquez M, Escobedo JO, Lowry M, Strongin RM.
PMID: 23504507
Pure Appl Chem. 2012 Nov 01;84(11):2443-2456. doi: 10.1351/PAC-CON-11-11-06. Epub 2012 Apr 29.

Red-shifted and near-infrared (NIR)-active rhodamine analogs and their boronic acid derivatives were synthesized and studied. These latter compounds function as fluorogenic NIR active substrates for sugar sensing. The effects of benzannulation and boronic acid functionalization on fluorophore optical and...

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Sibrian-Vazquez M, Escobedo JO, Lowry M, et al. Progress toward red and near-infrared (NIR) emitting saccharide sensors. Pure Appl Chem. 2012;84(11):2443-2456doi: 10.1351/PAC-CON-11-11-06.
Sibrian-Vazquez, M., Escobedo, J. O., Lowry, M., & Strongin, R. M. (2012). Progress toward red and near-infrared (NIR) emitting saccharide sensors. Pure and applied chemistry. Chimie pure et appliquee, 84(11), 2443-2456. https://doi.org/10.1351/PAC-CON-11-11-06
Sibrian-Vazquez, Martha, et al. "Progress toward red and near-infrared (NIR) emitting saccharide sensors." Pure and applied chemistry. Chimie pure et appliquee vol. 84,11 (2012): 2443-2456. doi: https://doi.org/10.1351/PAC-CON-11-11-06
Sibrian-Vazquez M, Escobedo JO, Lowry M, Strongin RM. Progress toward red and near-infrared (NIR) emitting saccharide sensors. Pure Appl Chem. 2012 Nov 01;84(11):2443-2456. doi: 10.1351/PAC-CON-11-11-06. Epub 2012 Apr 29. PMID: 23504507; PMCID: PMC3596891.
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