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Browsing by Subject "Density functional calculations"

Now showing items 1-11 of 11

A Hydrogen-Bonded Supramolecular meso-Helix

Blay, G.; Fernández, I.; Pedro, J. R.; Ruiz-García, R.; Muñoz Roca, María Del Carmen; Cano, J.; Carrasco, R. (John Wiley & Sons, 2003-05)

[EN] A new one-dimensional hydrogen-bonded polymer with a unique meso-helical structure has been prepared from the spontaneous self-assembly in the solid-state of meta-substituted phenylene dioxamic acid diethyl ester ...
Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory

Millan Cabrera, Reisel (Universitat Politècnica de València, 2021-02-19)

[ES] En este trabajo estudiamos dos reacciones catalíticas relevantes para la industria y la localización del anión fluoruro en la zeolita RTH, sintetizada en medio fluoruro. El capítulo 3 es el primer capítulo de resultados, ...
Dyes That Bear Thiazolylazo Groups as Chromogenic Chemosensors for Metal Cations

Ábalos Aguado, Tatiana; Moragues Pons, María Esperanza; Royo Calvo, Santiago; Jiménez, Diego; Martínez Mañez, Ramón; Soto Camino, Juan; Sancenón Galarza, Félix; Gil Grau, Salvador; Cano, Joan (Wiley-VCH Verlag, 2012-01)

A family of dyes (L 1-L 6) that contain a thiazolylazo group as signalling subunit and several macrocyclic cavities with different ring sizes and type and number of heteroatoms as binding sites has been synthesized and ...
Efficient Synthesis of 5-Chalcogenyl-1,3-oxazin-2-ones by Chalcogen-Mediated Yne Carbamate Cyclisation: An Experimental and Theoretical Study

Monleón, Alicia; Blay, Gonzalo; Domingo, Luis R.; Muñoz Roca, María del Carmen; Pedro, José R. (Wiley-VCH Verlag, 2015-02)

A very efficient synthesis of 5-chalcogenyl-1,3-oxazin-2-ones has been accomplished by the chalcogen-mediated yne-carbamate cyclisation of chiral, non-racemic N-Cbz-protected propargylic amines using PhXY (X = Se, S, Te; ...
Experimental and Theoretical Study on the Cycloreversion of a Nucleobase-Derived Azetidine by Photoinduced Electron Transfer

Fraga-Timiraos, Ana Belén; Francés-Monerris, Antonio; Rodríguez Muñiz, Gemma María; Navarrete-Miguel, Miriam; Miranda Alonso, Miguel Ángel; Roca Sanjuan, Daniel; Lhiaubet, Virginie Lyria (John Wiley & Sons, 2018-10-12)

[EN] Azetidines are interesting compounds in medicine and chemistry as bioactive scaffolds and synthetic intermediates. However, photochemical processes involved in the generation and fate of azetidine-derived radical ions ...
First-principles design of highly active and selective catalysts for phosgene-free synthesis of aromatic polyurethanes

Laursen ., Siris Odin; Cómbita Merchán, Diego Fernando; Hungría, Ana B.; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Wiley-VCH Verlag, 2012)
From Mono- to Poly-Substituted Frameworks: A Way of Tuning the Acidic Character of C-c-H in o-Carborane Derivatives

Puga, Alberto V.; Teixidor, Francesc; Sillanpaa, Reijo; Kivekas, Raikko; Arca, Massimiliano; Barbera, Gemma; Viñas, Clara (Wiley, 2009)

[EN] The incorporation of iodine atoms onto the boron vertices of the o-carborane framework causes, according to spectroscopic data, a uniform increase in the acidic character of the C-c-H (C-c= cluster carbon) vertices, ...
Guest Modulation of Spin-Crossover Transition Temperature in a Porous Iron(II) Metal Organic Framework: Experimental and Periodic DFT Studies

Aravena, Daniel; Arcís Castillo, Zulema; Muñoz Roca, María del Carmen; Gaspar, Ana B.; Yoneda, Ko; Ohtani, Ryo; Mishima, Akio; Kitagawa, Susumu; Ohba, Masaaki; Real, José Antonio; Ruiz, Eliseo (Wiley, 2014-09-26)

The synthesis, structure, and magnetic properties of three clathrate derivatives of the spin-crossover porous coordination polymer {Fe(pyrazine)[Pt(CN)(4)]} (1) with five-membered aromatic molecules furan, pyrrole, and ...
Structural Analysis of Zincocenes with Substituted Cyclopentadienyl Rings

Fernandez, Rafael; Grirrane, Abdessamad; Resa, Irene; Rodriguez, Amor; Carmona, Ernesto; Alvarez, Eleuterio; Gutierrez-Puebla, Enrique; Monge, Angeles; Lopez del Amo, Juan Miguel; Limbach, Hans-Heinrich; Lledos, Agusti; Maseras, Feliu; del Rio, Diego (Wiley, 2009)

[EN] New zincocenes [ZnCp'2] (2-5) with substituted cyclopentadienyl ligands C(5)Me(4)H, C(5)Me(4)tBu, C(5)Me(4)SiMe(2)tBu and C(5)Me(4)SiMe(3), respectively, have been prepared by the reaction of ZnCl(2) with the appropriate ...
Synthesis of Densely Functionalised 5-Halogen-1,3-oxazin-2-ones byHalogen-Mediated Regioselective Cyclisation of N-Cbz-ProtectedPropargylic Amines: A Combined Experimental and Theoretical Study

Monleon, Alicia; Blay, Gonzalo; Domingo, Luis R.; Muñoz Roca, María del Carmen; Pedro, José R. (Wiley-VCH Verlag, 2013-10-25)

A very efficient synthesis of 5-halogen-1,3-oxazin-2-ones has been accomplished by the halocyclisation reaction of chiral nonracemic N-carbobenzyloxy (N-Cbz)-protected propargylic amines by using I-2, Br-2 and Cl-2 as ...
Synthesis, Structure, Gas-Phase Reactivity, and Catalytic Relevance of Trinuclear Mo3S4 Clusters Bearing Terminal Hydroxo and Hydrosulfido Groups

Beltran, Tomas F.; Feliz Rodriguez, Marta; Llusar, Rosa; Safont, Vicent S.; Vicent, Cristian (Wiley-VCH Verlag, 2013-11-12)

Molybdenum(IV) hydroxo [Mo3S4(dmpe)3(OH)3]+ (1+) and hydrosulfido [Mo3S4(dmpe)3(SH)3]+ (2+) [dmpe = 1,2-bis(dimethylphosphanyl)ethane] trimetallic cuboidal cluster complexes have been isolated in high yields by treating ...

Now showing items 1-11 of 11

Browsing by Subject "Density functional calculations"

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Browsing by Subject "Density functional calculations"