�鶹����AV

Teaching Online Program

Sponsoring Organization: Virginia Community College System

Date Obtained: 2014-12-01

Expertise

Research Interests

My research interests are: (1) The study of the kinetics of mechanochemical reactions toward the elucidation of their chemical mechanisms. (2) The mechanochemical synthesis of binary and ternary organic co-crystals with potential ferroelectric properties, and their solid-state characterization using single crystal and powder X-ray diffraction methods and other solid-state techniques. (3) To apply and advance direct-space methods to solve molecular crystal structures from X-ray powder diffraction data.

Articles

Harris, N., Benedict, J., Dickie, D. A.. and Pagola, S. (2021). Mechanochemical synthesis insights and solid-state characterization of quininium aspirinate, a glass-forming drug-drug salt. Acta Crystallographica Section C 77 , pp. 566-576.

Pagola, S. (2020). Crystal and molecular structure of fenspiride, C15H20N2O2. Powder Diffraction 35 (2) , pp. 144-146.

Parai, R., Walters, T., Marin, J., Pagola, S., Koenig Jr., G. M.. and Ghosh, D. (2020). Strength enhancement in ice-templated lithium titanate Li4Ti5O12 materials using sucrose. Materialia 14 , pp. 100901.

Chen, R., Gokus, M. Kerem. and Pagola, S. (2020). Tetrathiafulvalene: A Gate to the Mechanochemical Mechanisms of Electron Transfer Reactions. Crystals 10 (6) , pp. 482.

PAGOLA, S., Jones, J., Ta Phuoc, V., del Campo, L., Massa, N. E.. and Brown, C. (2019). Accessing new charge transfer complexes of tetrathiafulvalene by “green” chemistry: mechanochemical synthesis and solid-state characterization of a new tetrathiafulvalene chloranilic acid polymorph. Crystal Growth & Design 19 , pp. 4970–4980.

Imer, M. R., Aldabalde, V., Pagola, S., Streek, J. V. and Suescun, L. (2018). Four interpenetrating hydrogen-bonded three-dimensional networks in divanillin. Acta crystallographica. Section C, Structural chemistry 74 (12) , pp. 1768-1773.

Mohamud, S. and Pagola, S. (2017). Revisiting the crystal structure of [Co(NH3)5Cl]Cl2 using synchrotron powder diffraction: To what extent single crystal diffraction from 1960’s got it right?. Powder Diffraction 32 (3) , pp. 179-186.

Pagola, S., Polymeros, A. and Kourkoumelis, N. (2017). WinPSSP: A revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest. J. Appl. Cryst. 50 , pp. 293-303.

Mohamud, S., Ta Phouc, V., del Campo, L., Massa, N. E. and Pagola, S. (2016). TTF-DDQ: Two “green” synthetic routes, crystal structure and band gap from FT-IR spectroscopy. Synthetic Metals 214 , pp. 71-75.

Lapidus, S. H., Naik, A., Wixtrom, A., Massa, N. E., Ta Phuoc, V., del Campo, L., Lebeque, S., Angvan, J. G., Abdel-Fattah, T. M. and Pagola, S. (2014). The black polymorph of TTF-CA: TTF polymorphism and solvent effect in mechanochemical and vapor digestion syntheses, FT-IR, crystal packing and electronic structure. Crystal Growth & Design 14 , pp. 91-100.

Altheimer, B. D., Pagola, S., Zeller, M. and Mehta, M. A. (2013). Mechanochemical conversions between crystalline polymorphs of a complex organic solid. Crystal Growth & Design 13 (8) , pp. 3447-3453.

Pagola, S., Trowell, K. T., Havas, K. C., Reed, Z. D., Chan, D. G., Van Dongen, M. J. and DeFotis, G. C. (2013). Crystal structures of manganese and cobalt dichloride monohydrate and deuteration effects on magnetic behavior. Inorganic Chemistry 52 (23) , pp. 13341-50.

Gil, D. M., Avila, M., Reguera, E., Pagola, S., Gómez, M. I. and Carbonio, R. E. (2012). Lead hexacyanoferrate(II) tetrahydrate: Crystal structure, FTIR spectroscopy and thermal decomposition studies. Polyhedron 33 (1) , pp. 450-455.

Pagola, S. and Stephens, P. W. (2012). Structural study of an unusually large molecular solid from powder diffraction: the sequential unraveling of hydrogen bonding and van der Waals interactions contributing to the Z’=2 crystal packing of amcinonide. CrystEngComm 14 , pp. 5349-5354.

Benjamin, S., Pagola, S., Huba, Z., Carpenter, E. and Abdel-Fattah, T. (2011). Solvent-drop assisted mechanochemical synthesis of the black and green polymorphs of the tetrathiafulvalene–chloranil charge transfer salt. Synthetic Metals 161 (11:12) , pp. 996-1000.

Pagola, S. and Stephens, P. W. (2010). PSSP, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data. J. Appl. Cryst. 43 , pp. 370-376.

Pagola, S. and Stephens, P. W. (2009). Herringbone array of hydrogen-bonded ribbons in 2-ethoxybenzamide from high-resolution X-ray powder diffraction. Acta crystallographica. Section C, Crystal structure communications 65 (Pt 11) , pp. o583-6.

Bebout, D. and Pagola, S. (2009). Methyl gallate. Acta crystallographica. Section E, Structure reports online 65 (Pt 2) , pp. o317-8.

García, M. E., Pagola, S., Navarro-Vázquez, A., Phillips, D. D., Gayathri, C., Krakauer, H., Stephens, P. W., Nicotra, V. E. and Gil, R. R. (2009). Stereochemistry determination by powder X-ray diffraction analysis and NMR spectroscopy residual dipolar couplings. Angewandte Chemie 48 (31) , pp. 5670-4.

Pagola, S., Tracanna, M. I., Amani, S. M., González, A. M., Raschi, A. B., Romano, E., Benavente, A. M. and Stephens, P. W. (2008). Sideroxylin from Miconia ioneura: monohydrate crystal structure from high resolution X-ray powder diffraction. Natural Product Communications 3 (5) , pp. 759-764.

Pagola, S., Pike, R. D., deKrafft, K. and Tronic, T. A. (2008). Poly[mu-2-aminopyrazine-kappa2N1:N4-mu-cyanido-copper(I)]: a three-dimensional network from laboratory powder diffraction data. Acta crystallographica. Section C, Crystal structure communications 64 (Pt 3) , pp. m134-6.

Navarro, M. C., Gómez, M. I., Pannunzio-Minner, E. V., Pagola, S. and Carbonio, R. E. (2005). Structural refinement of Nd[Fe(CN)6].4H2O and study of NdFeO3 obtained by its oxidative thermal decomposition at very low temperatures. J. Solid State Chem. 178 (3) , pp. 847-854.

Sperandeo, N. R., Karlsson, A., Cuffini, S., Pagola, S. and Stephens, P. W. (2005). The crystal structure and physicochemical characteristics of 2-hydroxy-N-[3(5)-pyrazolyl]-1,4-naphthoquinone-4-imine, a new antitrypanosomal compound. AAPS PharmSciTech 6 (4) , pp. E655-63.

Pagola, S., Benavente, A., Raschi, A., Romano, E., Molina, M. A. and Stephens, P. W. (2004). Crystal structure determination of thymoquinone by high-resolution X-ray powder diffraction. AAPS PharmSciTech 5 (2) , pp. e28.

Viola, M. C., Martinez-Lope, M. J., Alonso, J. A., Martinez, J. L., De Paoli, J. M., Pagola, S., Pedregosa, J. C., Fernandez-Diaz, M. T. and Carbonio, R. E. (2003). Structure and magnetic properties of Sr2CoWO6: an ordered double perovskite containing Co2+ (HS) with unquenched orbital magnetic moment. Chem. Mater. 15 , pp. 1655-1663.

Karen, P., Woodward, P. M., Santhosh, P. N., Vogt, T., Stephens, P. W. and Pagola, S. (2002). Vervey Transition under oxygen loading in RbaFe2O5+w (R=Nd and Sm). J. Solid State Chem. 167 (240) , pp. 480-493.

Gomez, M. I., Lucotti, G., de Moran, J. A., Aymonino, P. J., Pagola, S., Stephens, P. W. and Carbonio, R. E. (2001). Ab-initio structure solution of BaFeO2.8-, a new polytype in the system BaFeOy (2.5  y  3.0) prepared from the oxidative thermal decomposition of BaFe[(CN)5NO].3H2O. J. Solid State Chem 160 , pp. 17-24.

Pagola, S., Stephens, P. W., He, X. and Byrn, S. R. (2001). Crystal structure solution of dark red, light red and orange polymorphs of 5-methyl-2-[(2-nitro-4-methylphenyl)amino]-3-thiophenecarbonitrile by high resolution X-ray powder diffraction and simulated annealing techniques. Materials Science Forum 378 , pp. 789-794.

Dertinger, Dinnebier, R. E., Kreyssig, A., Stephens, P. W., Pagola, S., Loewenhaupt, M., van Smaalen, S. and Braun, H. F. (2001). Microscopic changes in HoNiB2C due to thermal treatment and its effect on superconductivity. Physical Review B 63 (18) , pp. 184518.

Fu, B. X., Hsiao, B. S., Pagola, S., Stephens, P. W., White, H., Rafailovich, M., Sokolov, J., Mather, P. T., Jeon, H. G., Phillips, S., Lichtenhan, J. and Schwab, J. (2001). Structural development during deformation of polyurethane containing polyhedral oligomeric silsesquioxanes (POSS) molecules. Polymer 42 , pp. 599-611.

Pagola, S. and Stephens, P. W. (2000). Towards the solution of organic crystal dtructures by powder diffraction. Materials Science Forum 321 , pp. 40-45.

Pagola, S., Stephens, P. W., Bohle, D. S., Kosar, A. D. and Madsen, S. K. (2000). The structure of malaria pigment beta-haematin. Nature 404 (6775) , pp. 307-10.

Ha, K., Ciria, M., O'Handley, R. C., Stephens, P. W. and Pagola, S. (1999). X-ray Study of Strains and Dislocation Density in Epitaxial Cu/Ni/Cu/Si(001) Films. Physical Review B 60 (19) , pp. 13780-13785.

Dinnebier, R. E., Dollase, W. A., Helluy, X., Kümmerlen, J., Sebald, A., Schmidt, M. U., Pagola, S., Stephens, P. W. and van Smaalen, S. (1999). Order-disorder phenomena determined by high-resolution powder diffraction: the structures of tetrakis(trimethylsilyl)methane C. Acta crystallographica. Section B, Structural science 55 (Pt 6) , pp. 1014-1029.

Pagola, S., Carbonio, R. E., Fernandez-Diaz, M. T. and Alonso, J. A. (1998). Crystal structure refinement of Mg5Nb4O15 and Mg5Ta4O15 by Rietveld Analysis of neutron powder diffraction data. J. Solid State Chem. 137 (2) , pp. 359-364.

Manson, J. L., Kmety, C. R., Huang, Q., Lynn, J. W., Bendele, G., Pagola, S., Stephens, P. W., Liable-Sands, L. M., Rheingold, A. L., Epstein, A. J. and Miller, J. S. (1998). Structure and Magnetic ordering of MII[N(CN)2]2 (M=Co, Ni). Chem. Mater. 10 , pp. 2552-2560.

Pagola, S., Carbonio, R. E., Alonso, J. A. and Fernandez-Diaz, M. T. (1997). Crystal Structure Refinement of MgNb2O6 columbite from Neutron Powder Diffraction Data and Study of the Ternary System MgO-Nb2O5-NbO with Evidence of Formation of New Reduced Pseudobrookite Mg5-xNb4+xO15- (1.14  x  1.60) Phases. J. Solid State Chem 134 (1) , pp. 76-84.

Pagola, S., Polla, G., Leyva, G., Casais, M. T., Alonso, J. A., Rasines, I. and Carbonio, R. E. (1996). Crystal structure refinement of Ba5Nb4O15 and Ba5Nb4O15-x by Rietveld Analysis of neutron and X-ray diffraction data. Materials Science Forum 228 , pp. 819-824.

Massa, N. E., Pagola, S. and Carbonio, R. (1996). Far-infrared reflectivity and Raman spectra of Ba5Nb4O15. Physical review. B, Condensed matter 53 (13) , pp. 8148-8150.

Pagola, S., Massa, N. E., Polla, G., Leyva, G. and Carbonio, R. E. (1994). Infrared and transport properties of the layered Perovskite related oxide Ba5Nb4O15 and its oxygen deficient phases. Physica C 235 (240) , pp. 755-756.

Presentations

(August 20, 2021). WinPSSP use Oral Presentation XXV Congress and General Assembly of the International Union of Crystallography Prague, Czech Republic.

PAGOLA, S. (June 11, 2019). Crystal structure analysis of mechanochemical reaction products from synchrotron X-ray and neutron powder diffraction Oral Presentation 23rd Annual Green Chemistry & Engineering Conference Reston, VA.

Pagola, S. (July , 2018). Accessing charge transfer salt polymorphs by liquid-assisted grinding and vapor digestion: crystal structures from powders, reactant polymorphism, and solvent effects. Oral Presentation 5th Crystal Engineering and Emerging Materials Workshop of Ontario and Quebec Montreal, Canada.

Pagola, S. (July , 2018). Powder diffraction of industrial and pharmaceutical materials. Oral Presentation 65th Meeting of the American Crystallographic Association Toronto, Canada.

Pagola, S. (August , 2017). WinPSSP: An educationally-geared software for crystal structure determination of organics from powders. Oral Presentation 254th ACS National Meeting Washington, D.C.

Pagola, S., Polymeros, A. and Kourkoumelis, N. (May , 2017). WinPSSP: a computer program applying direct-space methods for the crystal structure solution of molecular solids from X-ray powder diffraction. Oral Presentation American Crystallographic Association Meeting New Orleans, LA.

Pagola, S., Naik, A. and Evans, E. (May , 2016). Chemistry undergraduate research projects at Thomas Nelson Community College. Oral Presentation Virginia Academy of Science (VAS) 94nd Annual Meeting Newport News, VA.

Kourkoumelis, N., Polymeros, A. and Pagola, S. (May , 2015). WinPSSP: a revamp of the crystal structure determination program PSSP with educational perspectives. Oral Presentation Virginia Academy of Science (VAS) 93nd Annual Meeting .

Pagola, S. (May , 2014). The black polymorph of TTF-CA: TTF polymorphism and solvent effects in mechanochemical and vapor digestion syntheses, FT-IR, crystal packing and electronic structure. Oral Presentation Virginia Academy of Science (VAS) 92nd Annual Meeting .

Pagola, S. (September , 2013). Crystal Structure Analysis of Organic Mechanochemical Reaction Products from X-ray Powder Diffraction. Oral Presentation 71st Pittsburgh Diffraction Conference Buffalo, NY.

Pagola, S., Lapidus, S. H., Huba, Z., Carpenter, E. and Al-Fattah, T. (August , 2011). Structural analysis of mechanochemical reaction products from powder diffraction. Oral Presentation XXII Congress and General Assembly of the International Union of Crystallography Madrid, Spain.

Pagola, S. and Stephens, P. W. (October , 2000). Solving crystal structures from synchrotron X-ray powder diffraction data: experiences with PSSP. Oral Presentation Pittsburgh Diffraction Conference Pittsburgh, PA.

Pagola, S., Stephens, P. W., Bohle, S. and Madsen, S. K. (August , 1999). Routine solution of molecular solids using powder diffraction: the malaria pigment. Oral Presentation XVIIIth IUCr Congress & General Assembly Glasgow, Scotland.

Pagola, S. and Stephens, P. W. (May , 1999). Routine solution of organic crystal structures by powder diffraction and simulated annealing algorithms. Oral Presentation ACA 1999 Annual Meeting Buffalo, NY.

• 2021: Most Inspiring Faculty Award, �鶹����AV
• 2016: Matsumae International Foundation Fellowship ,
• 2011: Travel Fellowship, US National Committee for the International Union of Crystallography
• 2010: Travel Fellowship, Carl Storm Underrepresented Minority Fellowship
• 2007: Travel Fellowship, American Chemical Association
• 1997: Postdoctoral fellowship, CONICET (Argentine Research Council)
• 1993: Initiation and Advanced Fellowships, CONICET (Argentine Research Council)
• 1992: Argentine Chemical Association Prize,
• 1992: University Prize, Honors Degree,