Continuous Shape and Symmetry Measures. Applications in Structural Chemistry

P. Alemany, D. Casanova, S. Alvarez, C. Dryzun and D. Avnir. «Continuous Symmetry Measures: A New Tool in Quantum Chemistry». Rev. Comput. Chem., 2017, 30, 289-352.

S. Alvarez, «Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology». Chem. Rev., 2015, 115, 13447-13483. Doi: 10.1021/acs.chemrev.5b00537. Open access.

L. J. K. Cook, R. Mohammed, G. Sherborne, S. Alvarez and M. Halcrow, “Spin-state Behaviour of Iron(II)Dipyrazolylpyridine Complexes. New Insights from Crystallographic and Solution Measurements». Coord. Chem. Rev., 2015, 289-290, 2-12. Doi: 10.1016/j.ccr.2014.08.006.

S. Alvarez, E. Ruiz. «Self-Assembly of Coordination Compounds: Design Principles», in Supramolecular Chemistry, From Molecules to Nanomaterials, J. W. Steed, P. A. Gale, eds., John Wiley & Sons, Chichester, UK, 2012, 5, 1993-2044. ISBN 978-0-470-74640-0

S. Alvarez, J. Echeverría. «New Perspectives on Polyhedral Molecules and their Crystal Structures». J. Phys. Org. Chem. 2010, 23, 1080-1087.

S. Alvarez. «Nesting of Fullerenes and Frank-Kasper Polyhedra». Dalton Trans., 2006, 2045-2051.

S. Alvarez, P. Alemany, D. Casanova, J. Cirera, M. Llunell, D. Avnir. «Shape Maps and Polyhedral Interconversion Paths in Transition Metal Chemistry». Coord. Chem. Rev.2005, 249, 1693-1708.

J. Cirera, E. Ruiz, S. Alvarez. «Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry». Organometallics 2005, 24, 1556-1562.

S. Alvarez, P. Alemany, D. Avnir. «Continuous Chirality Measures in Transition Metal Chemistry». Chem. Soc. Rev. 2005, 34, 313-326.

S. Alvarez. «Polyhedra in (Inorganic) Chemistry». Dalton Trans. 2005, 2209-2233.

S. Alvarez. «Poliedros y sus distorsiones en la descripción de la estructura molecular y en el diseño de edificios supramoleculares». An. Real Soc. Esp. Quím. 2003, 99, 29-44.

Symmetry Concepts and Tools

P. Alemany, D. Casanova, S. Alvarez, C. Dryzun and D. Avnir. «Continuous Symmetry Measures: A New Tool in Quantum Chemistry». Rev. Comput. Chem., 2017, 30, 289-352.

A. Falceto, D. Casanova, P. Alemany, S. Alvarez. «Pseudosymmetry Analysis of the d-block Molecular Orbitals in Four-coordinate Complexes», Inorg. Chem.2013, 52, 6510-6519.

D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez. «Pseudosymmetry Analysis of Molecular Orbitals», J. Comput. Chem. 2013, 34, 1321.

J. Echeverría, A. Carreras, D. Casanova, P. Alemany, S. Alvarez. «Concurrent Symmetries. The Interplay Between Local and Global Molecular Symmetries». Chem. Eur. J.2011, 17, 359-367.

S. Alvarez. «How Icosahedral are Icosahedral Clusters?» Inorg. Chim. Acta 2010, 363, 4392-4398.

M. Pinsky, C. Dryzun, D. Casanova, P. Alemany, D. Avnir, Z. Kizner, A. Sterkin. «Analytical methods for calculating continuous symmetry measures and the chirality measure.» J. Comput. Chem. 2008, 29, 2712-2721.

M. Pinsky, D. Casanova, P. Alemany, S. Alvarez, D. Avnir, C. Dryzun, Z. Kizner, A. Sterkin. «Symmetry Operation Measures». J. Comput. Chem. 2008, 29, 190-197.

J. Echeverría, D. Casanova, M. Llunell, P. Alemany, S. Alvarez. «Molecules and Crystals with Both Icosahedral and Cubic Symmetry». Chem. Commun., 2008, Feature Article, 2717-2725.

Chirality

M. Llunell, P. Alemany, J. M. Bofill. «Narcissistic Reaction Pathways: An Example of Maxwell’s Theorem of Geometrical Optics Applied to the Intrinsic Reaction Coordinate Model». Theor. Chem. Acc. 2008, 121, 279-288.

S. Alvarez, S. Schefzick, D. Avnir, K. Lipkowitz. «Quantitative Chirality Analysis of Molecular Sub-units of Bis(oxazoline)copper(II) Complexes in Relation to their Enantioselective Catalytic Activity». Chem. Eur. J. 2003, 9, 5832-5837.

P. Alemany, S. Alvarez, D. Avnir. «Theoretical Evidence of Persistent Chirality in D₃ Homoleptic Hexacoordinated Complexes with Monodentate Ligands». Chem. Eur. J.2003, 9, 1952-1957.

S. Alvarez, D. Avnir. «Continuous Chirality Measures of Tetracoordinate Bis-chelate Metal Complexes». Dalton Trans., 2003, 562-569.

S. Alvarez, M. Pinsky, M. Llunell, D. Avnir. «Continuous Chirality Analysis of Hexacoordinated Tris-Chelated Complexes». Cryst. Eng. 2001, 4, 179-200.

S. Alvarez, M. Pinsky, D. Avnir. «A Continuous Chirality Analysis of Homoleptic Hexacoordinated Complexes». Eur. J. Inorg. Chem., 2001, 1499-1503.

Stereochemistry of Coordination Compounds

S. Alvarez. “Continuous Shape Measures Study of the Coordination Spheres of Actinide Complexes. Part 1: Low Coordination Numbers”. Eur. J. Inorg. Chem., 2021, 3632-3647, open Access.

I. Sanchez-Lombardo, B. Baruah, S. Alvarez, K. R. Werst, N. A. Segaline, N. E. Levinger and D. C. Crans. «Size and shape trump charge in interactions of oxovanadates with self-assembled interraces: application of continuous shape measure analysis to the decavanadate anion». New J. Chem., 2016, 40, 962-975. Doi: 10.1039/c5nj01788b.

S. Alvarez, B. Menjón, A. Falceto, D. Casanova and P. Alemany. «Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measures Analysis». Inorg. Chem. 2014, 53, 12151-12163. Doi: 10.1021/ic5021077.

S. Canton, X. Zhang, L. Lawson Daku, Y. Liu, J. Zhang and S. Alvarez. «Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order». J. Phys. Chem. C. 2015, 119, 3322-3330. Doi:10.1021/jp5117189.

I. Sánchez-Lombardo, S. Alvarez, C. C. McLauchlan and D. C. Crans. «Evaluating Transition State Structures of vanadium-phosphatase protein complexes using shape analysis». J. Inorg. Biochem., 2015, 147, 153-164. Doi:10.1016/j.jinorgbio.2015.04.005.

S. Alvarez, B. Menjón. «Modulation of the Coordination Sphere of f-Element Complexes by Fluorocarbons», highlight, Angew. Chem. Int. Ed., 2014, 53, 2810-2811. Doi 10.1002/anie.201310916.

M. Ferrer, A. Gutiérrez, L. Rodríguez, O. Rossell, E. Ruiz, M. Engeser, Y. Lorenz, R. Schilling, P. Gómez-Sal, A. Martín. «Self-Assembly of Heterometallic Metallomacrocycles via Ditopic Fluoroaryl Gold(I) Organometallic Metalloligands», Organometallics 2012, 31, 1533-1545

E. Cremades, J. Echeverría, S. Alvarez. «The Trigonal Prism in Coordination Chemistry». Chem. Eur. J. 2010, 16, 10389-10396

A. Ruiz-Martínez, S. Alvarez. “Stereochemistry of Compounds with Coordination Number Ten”. Chem. Eur. J. 2009, 15, 7470-7480

J. Echeverría, E. Cremades, A. J. Amoroso, S. Alvarez. «Jahn-Teller Distortions of Six-coordinate Copper(II) Compounds: Cis or Trans?». Chem. Commun. 2009, 4242-4244

J. Cirera, E. Ruiz and S. Alvarez, «Stereochemistry and spin state in four-coordinate transition metal compounds», Inorg. Chem. 2008, 47, 2871-2889.

A. Ruiz-Martínez, D. Casanova, S. Alvarez. «Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds». Chem. Eur. J. 2008, 14, 1291-1303

D. Casanova, M. Llunell, P. Alemany, S. Alvarez. «The Rich Stereochemistry of Eight-Vertex Polyhedra in Chemistry. A Continuous Shape Measures Study». Chem. Eur. J.2005, 11, 1479-1494

J. Cirera, P. Alemany, S. Alvarez. «Mapping the Stereochemistry and Symmetry of Tetracoordinate Transition Metal Complexes». Chem. Eur. J. 2004, 10, 190-207.

S. Alvarez. «Relationships Between Temperature, Magnetic Moment and Continuous Symmetry Measures in Spin Crossover Complexes». J. Am. Chem. Soc., 2003, 125, 6795-6802

D. Casanova, P. Alemany, J. M. Bofill, S. Alvarez. «Shape and Symmetry of Heptacoordinated Transition Metals: Structural Trends». Chem. Eur. J., 2003, 9, 1281-1295

S. Alvarez, D. Avnir, M. Llunell, M. Pinsky. «Continuous Symmetry Maps and Shape Classification. The Case of Six-Coordinated Metal Compounds». New J. Chem., 2002, 26, 996-1009

S. Alvarez, M. Pinsky, M. Llunell, D. Avnir. «Continuous Chirality Analysis of Hexacoordinated Tris-Chelated Complexes». Cryst. Eng. 2001, 4, 179-200.

S. Alvarez, M. Pinsky, D. Avnir. «A Continuous Chirality Analysis of Homoleptic Hexacoordinated Complexes». Eur. J. Inorg. Chem., 2001, 1499-1503.

S. Alvarez, M. Llunell. «Continuous Symmetry Measures of Pentacoordinate Molecules: Berry and non-Berry Distortions of the Trigonal Bipyramid». J. Chem. Soc., Dalton Trans. , 2000, 3288-3303.

Distortion and Reaction Pathways

A. Ruiz-Martínez, D. Casanova, S. Alvarez. «Ligand Association/Dissociation Paths and Ill Defined Coordination Numbers». Chem. Eur. J. 2010, 16, 6567-6581

D. Casanova, P. Alemany, S. Alvarez. «Polyhedral Interconversion Triggered by Hydrogen Transfer Between an Amine and the [Co(CO)4]- Anion». Angew. Chem., Int. Ed.,2006, 45, 1457-1460

D. Casanova, J. Cirera, M. Llunell, P. Alemany, D. Avnir, S. Alvarez. «Minimal Distortion Pathways in Polyhedral Rearrangements». J. Am. Chem. Soc. 2004, 126, 1755-1763

Polyhedra in clusters and Solids

P. Alemany, I. de P. R. Moreira, R. Castillo, J. Llanos. «Electronic, structural, and optical properties of host materials for inorganic phosphors», J. Alloys Compd.2012, 513, 630-640.

J. Echeverria and S. Alvarez, «Application of Symmetry Operation Measures in Structural Inorganic Chemistry», Inorg. Chem. 2008, 47, 10965-10970.

A. Ruiz-Martínez, D. Casanova, S. Alvarez. «Polyhedral Structures with an Odd Number of Vertices: Nine-atom Clusters and Supramolecular Architectures». Dalton Trans., 2008, 2583-2591