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Showing 1 to 12 of 438 entries
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Thermodynamic characterization of halide-π interactions in solution using "two-wall" aryl extended calix[4]pyrroles as model system.

Journal of the American Chemical Society

Adriaenssens L, Gil-Ramírez G, Frontera A, Quiñonero D, Escudero-Adán EC, Ballester P.
PMID: 24494711
J Am Chem Soc. 2014 Feb 26;136(8):3208-18. doi: 10.1021/ja412098v. Epub 2014 Feb 17.

Herein, we report our latest experimental investigations of halide-π interactions in solution. We base this research on the thermodynamic characterization of a series of 1:1 complexes formed between halides (Cl(-), Br(-), and I(-)) and several α,α-isomers of "two-wall" calix[4]pyrrole...

Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand.

Dalton transactions (Cambridge, England : 2003)

Chakraborty P, Adhikary J, Samanta S, Majumder I, Massera C, Escudero D, Ghosh S, Bauza A, Frontera A, Das D.
PMID: 26527456
Dalton Trans. 2015 Dec 14;44(46):20032-44. doi: 10.1039/c5dt02768c.

Three dinuclear zinc(II) complexes with "end-off" compartmental ligands, namely 2,6-bis(N-ethylmorpholine-iminomethyl)-4-R-phenol (R = -CH3, Cl, (t)Bu) have been synthesized with the aim of exploring the role of the para substituent present in the ligand backbone in controlling the structural diversity,...

Theoretical Study on the Dual Behavior of XeO3 and XeF4 toward Aromatic Rings: Lone Pair-π versus Aerogen-π Interactions.

Chemphyschem : a European journal of chemical physics and physical chemistry

Bauzá A, Frontera A.
PMID: 26395336
Chemphyschem. 2015 Dec 01;16(17):3625-30. doi: 10.1002/cphc.201500757. Epub 2015 Oct 02.

In this study, several lone pair-π and aerogen-π complexes between XeO3 and XeF4 and aromatic rings with different electronic natures (benzene, trifluorobenzene, and hexafluorobenzene) are optimized at the RI-MP2/aug-cc-pVTZ level of theory. All complexes are characterized as true minima...

Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, and Field-Induced Slow Relaxation of the Magnetization.

Inorganic chemistry

Roy S, Oyarzabal I, Vallejo J, Cano J, Colacio E, Bauza A, Frontera A, Kirillov AM, Drew MG, Das S.
PMID: 27500422
Inorg Chem. 2016 Sep 06;55(17):8502-13. doi: 10.1021/acs.inorgchem.6b01087. Epub 2016 Aug 08.

A mononuclear cobalt(II) complex [Co(3,5-dnb)2(py)2(H2O)2] {3,5-Hdnb = 3,5-dinitrobenzoic acid; py = pyridine} was isolated in two polymorphs, in space groups C2/c (1) and P21/c (2). Single-crystal X-ray diffraction analyses reveal that 1 and 2 are not isostructural in spite...

Rehabilitation Research at the National Institutes of Health: Moving the Field Forward (Executive Summary).

The American journal of occupational therapy : official publication of the American Occupational Therapy Association

Frontera WR, Bean JF, Damiano D, Ehrlich-Jones L, Fried-Oken M, Jette A, Jung R, Lieber RL, Malec JF, Mueller MJ, Ottenbacher KJ, Tansey KE, Thompson A.
PMID: 28422639
Am J Occup Ther. 2017 May-Jun;71(3):7103320010P1-7103320010P12. doi: 10.5014/ajot.2017.713003.

Approximately 53 million Americans live with a disability. For decades, the National Institutes of Health (NIH) has been conducting and supporting research to discover new ways to minimize disability and enhance the quality of life of people with disabilities....

Topochemical synthesis of cation ordered double perovskite oxynitrides.

Dalton transactions (Cambridge, England : 2003)

Ceravola R, Oró-Solé J, Black AP, Ritter C, Puente Orench I, Mata I, Molins E, Frontera C, Fuertes A.
PMID: 28345706
Dalton Trans. 2017 Apr 19;46(16):5128-5132. doi: 10.1039/c7dt00800g.

Topochemical nitridation in ammonia at moderate temperatures of cation ordered Sr

Self-assembly synthesis, structure, topology, and magnetic properties of a mononuclear Fe(iii)-violurate derivative: a combined experimental and theoretical study.

Dalton transactions (Cambridge, England : 2003)

Banik R, Roy S, Dlháň Ľ, Titiš J, Boča R, Kirillov AM, Martin AD, Bauza A, Frontera A, Rodríguez-Diéguez A, Salas JM, Das S.
PMID: 27722577
Dalton Trans. 2016 Oct 18;45(41):16166-16172. doi: 10.1039/c6dt03139k.

A new iron(iii) complex [Fe(H

Isothermal anisotropic magnetoresistance in antiferromagnetic metallic IrMn.

Scientific reports

Galceran R, Fina I, Cisneros-Fernández J, Bozzo B, Frontera C, López-Mir L, Deniz H, Park KW, Park BG, Balcells L, Martí X, Jungwirth T, Martínez B.
PMID: 27762278
Sci Rep. 2016 Oct 20;6:35471. doi: 10.1038/srep35471.

Antiferromagnetic spintronics is an emerging field; antiferromagnets can improve the functionalities of ferromagnets with higher response times, and having the information shielded against external magnetic field. Moreover, a large list of aniferromagnetic semiconductors and metals with Néel temperatures above...

A rare case of intramedullary solitary juvenile xanthogranuloma of the lumbar spine in the adult: a case report.

Journal of spine surgery (Hong Kong)

Pirillo V, Prontera A, Rizzo P, Cecchi PC, Maffei M, Schwarz A.
PMID: 29057365
J Spine Surg. 2017 Sep;3(3):504-508. doi: 10.21037/jss.2017.08.13.

Solitary juvenile xanthogranuloma (SJX) of the spine is an extremely rare proliferative histiocytic disorder with only few cases reported in literature. We present the first case of intramedullary spinal SJX. A 22-year-old male presented with a nine-month history of...

Hydrothermal synthesis, X-ray structure and DFT and magnetic studies of a (H2SiW12O40)(2-) based one-dimensional linear coordination polymer.

Dalton transactions (Cambridge, England : 2003)

Mirzaei M, Eshtiagh-Hosseini H, Alipour M, Bauzá A, Mague JT, Korabik M, Frontera A.
PMID: 25865075
Dalton Trans. 2015 May 21;44(19):8824-32. doi: 10.1039/c4dt03950e.

In this paper, we report the synthesis and characterization of a novel hybrid with an inorganic-organic structure formulated as [[Nd2(L(1))2(L(2))(H2O)7][H2SiW12O40]]n·4H2O (1), in which HL(1) = nicotinic acid and H2L(2) = 2-hydroxynicotinic acid. Interestingly, L(1) and L(2) are generated from...

Induced-Polarization Energy Map:  A Helpful Tool for Predicting Geometric Features of Anion-π Complexes.

Journal of chemical theory and computation

Escudero D, Frontera A, Quiñonero D, Costa A, Ballester P, Deyà PM.
PMID: 26636203
J Chem Theory Comput. 2007 Nov;3(6):2098-107. doi: 10.1021/ct700122y.

In this manuscript we propose the use of a new tool that we have found useful to predict the geometries of ion-π complexes. This tool is entitled the Induced-Polarization Energy map (IPE map). The novelty of this representation is...

Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium Cation.

Journal of chemical theory and computation

Estarellas C, Frontera A, Quiñonero D, Deyà PM.
PMID: 26620339
J Chem Theory Comput. 2008 Nov 11;4(11):1981-9. doi: 10.1021/ct800332y.

Benzoquinolizinylium salts are important compounds in the regulation of transmembrane conductance regulator channels. In this manuscript, the geometrical position (σ/π) of the counteranion in quinolizinylium salts has been studied by means of ab initio calculations at the RI-MP2(full)/6-31++G** level...

Showing 1 to 12 of 438 entries