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1

Die Valenzisomerisierung von Cyclooctatetraen zu Semibullvalen

Obis Castaño, Luis-Manuel Frutos, Raúl Palmeiro, Rafael Notario, José-Luis Andrés, Roberto Gomperts, Luis Blancafort, Michael A. Robb

Journal:

Angewandte Chemie

Year:

2000

Language:

german

File:

PDF, 117 KB

german, 2000

2

An Experimental and Theoretical Study of the Basicity of Tetra-tert-butyltetrahedrane

Rafael Notario, Obis Castaño, José Luis Andrés, José Elguero, Günther Maier, Christian Hermann

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 192 KB

english, 2001

3

The Valence Isomerization of Cyclooctatetraene to Semibullvalene

Obis Castaño, Luis-Manuel Frutos, Raúl Palmeiro, Rafael Notario, José-Luis Andrés, Roberto Gomperts, Luis Blancafort, Michael A. Robb

Journal:

Angewandte Chemie International Edition

Year:

2000

Language:

english

File:

PDF, 154 KB

english, 2000

4

Carbon Dioxide Activation Assisted by a Bis(chlorodimethylsilyl)cyclopentadienyl Titanium Compound

David Santamaría, Jesús Cano, Pascual Royo, Marta E. G. Mosquera, Tomás Cuenca, Luis M. Frutos, Obis Castaño

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 124 KB

english, 2005

5

Carbon Dioxide Activation Assisted by a Bis(chlorodimethylsilyl)cyclopentadienyl Titanium Compound

David Santamaría, Jesús Cano, Pascual Royo, Marta E. G. Mosquera, Tomás Cuenca, Luis M. Frutos, Obis Castaño

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

6

ChemInform Abstract: Pyrrolodiazines. Part 5. Synthesis, Structure, and Chemistry of Pyrrolo[1,2-c]pyrimidine. Dipolar Cycloaddition of Pyrrolo[1,2-c]pyrimidinium Ylides.

Jose M. Minguez, Juan J. Vaquero, Julio Alvarez-Builla, Obis Castano, Jose L. Andres

Journal:

Year:

2000

File:

PDF, 35 KB

2000

7

ChemInform Abstract: Heteroaromatic Cation-Based Chromophores: Synthesis and Nonlinear Optical Properties of Alkynylazinium Salts.

Tatiana Caneque, Ana M. Cuadro, Julio Alvarez-Builla, Javier Perez-Moreno, Koen Clays, Gema Marcelo, Francisco Mendicuti, Obis Castano, Jose L. Andres, Juan J. Vaquero

Journal:

Year:

2011

File:

PDF, 37 KB

2011

8

Alkylmono(cyclopentadienyl)titanium Complexes Containing the 2,2′-Methylenebis(6-tert-butyl-4-methylphenoxido) Ligand – Studies on the Nature of the Catalytic Species Present in α-Olefin Polymerisation Processes

Marta González-Maupoey, Tomás Cuenca, Luis Manuel Frutos, Obis Castaño, Eberhardt Herdtweck, Bernhard Rieger

Journal:

European Journal of Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 363 KB

english, 2007

9

Heteroaromatic Cation-Based Chromophores: Synthesis and Nonlinear Optical Properties of Alkynylazinium Salts

Tatiana Cañeque, Ana M. Cuadro, Julio Alvarez-Builla, Javier Pérez-Moreno, Koen Clays, Gema Marcelo, Francisco Mendicuti, Obis Castaño, José L. Andrés, Juan J. Vaquero

Journal:

European Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 461 KB

english, 2010

10

Role of bifurcation in the bond shifting of cyclooctatetraene

Obis Castaño, Raúl Palmeiro, Luis Manuel Frutos, José Luisandrés

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 851 KB

english, 2002

11

An analytical approach to monoexcited CI for infinite polyenes in the Hubbard approximation

Peter Karadakov, Obis Castaño

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 390 KB

english, 1984

12

A note on time-dependent variattonal principles

Peter Karadakov, Obis Castaño

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 202 KB

english, 1987

13

Application of the resolvents of some simple linear operators to the study of local vibrations and local electronic states in one-dimensional chains

Peter Karadakov, Obis Castaño

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 623 KB

english, 1982

14

Design and photophysical properties of a new molecule with a N–B–N linked chromophore

Snezhana Bakalova, Francisco Mendicuti, Obis Castaño, Jose Kaneti

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 500 KB

english, 2009

15

Pyrrolodiazines. 4. Structure and chemistry of 3,4-dihydropyrrolo[1,2-a]pyrazine

JoséM. Minguez, Isabel Castellote, Juan J. Vaquero, JoséL. Garcia Navio, Julio Alvarez-Builla, Obis Castaño, JoséL. Andrés

Journal:

Year:

1997

Language:

english

File:

PDF, 852 KB

english, 1997

16

Azonia derivatives of the γ-carboline system. A new class of DNA intercalators

Andrés Molina, Juan J. Vaquero, JoséL. García-Navio, Julio Alvarez-Builla, María M. Rodrigo, Obis Castaño, JoséL. de Andres

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

1996

Language:

english

File:

PDF, 238 KB

english, 1996

17

Note on the theory of bifurcation of chemical reactions

Raul Palmeiro, Luis Manuel Frutos, Obis Castaño

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

18

Cyclooctatetraene Computational Photo- and Thermal Chemistry: A Reactivity Model for Conjugated Hydrocarbons

Garavelli, Marco, Bernardi, Fernando, Cembran, Alessandro, Castaño, Obis, Frutos, Luis Manuel, Merchán, Manuela, Olivucci, Massimo

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 877 KB

english, 2002

19

On the mechanism of the photocyclization of azadienes

Marco Marazzi, Marina Blanco-Lomas, Miguel A. Rodríguez, Pedro J. Campos, Obis Castaño, Diego Sampedro, Luis Manuel Frutos

Journal:

Year:

2012

Language:

english

File:

PDF, 1.12 MB

english, 2012

20

The intrinsic basicity of urea. An experimental (FT ICR) and theoretical (G2) study

Rafael Notario, Obis Castaño, Marta Herreros, José-Luis M. Abboud

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 751 KB

english, 1996

21

2-Alkoxycarbonylpyridinium N-Aminides: 1,3-Dipoles or 1,4-Nucleophile−Electrophile Synthons? Experimental and Theoretical Evidence for the Mechanism of Pyrido[1,2- b ]pyridazinium Inner Salt Formation †

Valenciano, Jesús, Cuadro, Ana M., Vaquero, Juan J., Alvarez-Builla, Julio, Palmeiro, Raul, Castaño, Obis

Journal:

Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 311 KB

english, 1999

22

Donor-(π-bridge)-azinium as D-π-A+ one-dimensional and D-π-A+-π-D multidimensional V-shaped chromophores

Ramírez, Marco Antonio, Cuadro, Ana M., Alvarez-Builla, Julio, Castaño, Obis, Andrés, Jose L., Mendicuti, Francisco, Clays, Koen, Asselberghs, Inge, Vaquero, Juan J.

Journal:

Organic & Biomolecular Chemistry

Year:

2012

Language:

english

File:

PDF, 960 KB

english, 2012

23

Application of the resolvents of some simple linear operators to the study of local vibrations and local electronic states in one-dimensional chains

Peter Karadakov, Obis Castaño

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1982

Language:

english

File:

PDF, 594 KB

english, 1982

24

Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-Nitrosothiols

Fernández-González, Miguel Ángel, Marazzi, Marco, López-Delgado, Alberto, Zapata, Felipe, García-Iriepa, Cristina, Rivero, Daniel, Castaño, Obis, Temprado, Manuel, Frutos, Luis Manuel

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.78 MB

english, 2012

25

First principles study of photostability within hydrogen-bonded amino acids

Marazzi, Marco, Sancho, Unai, Castaño, Obis, Frutos, Luis Manuel

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.28 MB

english, 2011

26

Synthesis of Fused Perimidinium Derivatives and Investigation of Their Structure by ab Initio Calculations

Santiesteban, Inmaculada, Siro, Jorge G., Vaquero, Juan J., Garcia-Navio, Jose L., Alvarez-Builla, Julio, Castano, Obis, Andres, Jose L.

Journal:

Journal of Organic Chemistry

Year:

1995

Language:

english

File:

PDF, 1.66 MB

english, 1995

27

Pyrrolodiazines. 5. Synthesis, Structure, and Chemistry of Pyrrolo[1,2- c ]pyrimidine. Dipolar Cycloaddition of Pyrrolo[1,2- c ]pyrimidinium Ylides

Minguez, José M., Vaquero, Juan J., Alvarez-Builla, Julio, Castaño, Obis, Andrés, José L.

Journal:

Journal of Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 386 KB

english, 1999

28

Correlation of Gas-Phase Stability of Bridgehead Carbocations with Rates of Solvolysis and ab Initio Calculations

Abboud, José-Luis M., Castaño, Obis, Della, Ernest W., Herreros, Marta, Müller, Paul, Notario, Rafael, Rossier, Jean-Claude

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 127 KB

english, 1997

29

Synthesis of charged bis-heteroaryl donor–acceptor (D–A+) NLO-phores coupling (π-deficient–π-excessive) heteroaromatic rings

Ramirez, Marco Antonio, Custodio, Raul, Cuadro, Ana M., Alvarez-Builla, Julio, Clays, Koen, Asselberghs, Inge, Mendicuti, Francisco, Castaño, Obis, Andrés, José L., Vaquero, Juan J.

Journal:

Organic & Biomolecular Chemistry

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

30

Pyrrolodiazines. 2. Structure and Chemistry of Pyrrolo[1,2- a ]pyrazine and 1,3-Dipolar Cycloaddition of Its Azomethine Ylides

Mínguez, José M., Castellote, María I., Vaquero, Juan J., García-Navio, José L., Alvarez-Builla, Julio, Castaño, Obis, Andrés, José L.

Journal:

Journal of Organic Chemistry

Year:

1996

Language:

english

File:

PDF, 549 KB

english, 1996

31

Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer

Moreno, Miguel, Douhal, Abderrazzak, Lluch, José M., Castaño, Obis, Frutos, Luis M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 82 KB

english, 2001

32

The enthalpy of formation of dibenzofuran and some related oxygen-containing heterocycles in the gas phase. A GAUSSIAN-3 theoretical study

Notario, Rafael, Victoria Roux, Maria, Castaño, Obis

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 121 KB

english, 2001

33

Novel charged NLO chromophores based on quinolizinium acceptor units

Cañeque, Tatiana, Cuadro, Ana M., Alvarez-Builla, Julio, Pérez-Moreno, Javier, Clays, Koen, Castaño, Obis, Andrés, José L., Vaquero, Juan J.

Journal:

Dyes and Pigments

Year:

2014

Language:

english

File:

PDF, 715 KB

english, 2014

34

The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.0 2,6 ]octa-3,7-diene

Frutos, Luis Manuel, Sancho, Unai, Garavelli, Marco, Olivucci, Massimo, Castaño, Obis

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 612 KB

english, 2007

35

Experimental and Theoretical Evaluation of Energetics for Nucleophilic Solvent Participation in the Solvolysis of Tertiary Alkyl Chlorides on the Basis of Gas Phase Bridgehead Carbocation Stabilities

Takeuchi, Ken'ichi, Takasuka, Masaaki, Shiba, Eiji, Kinoshita, Tomomi, Okazaki, Takao, Abboud, José-Luis M., Notario, Rafael, Castaño, Obis

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 110 KB

english, 2000

36

Correlated MO Study of the Low-Barrier Intramolecular Motions in Donor−Acceptor Ethenes

Bakalova, Snezhana M., Frutos, Luis Manuel, Kaneti, Jose, Castaño, Obis

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 237 KB

english, 2005

37

Cubane, Cuneane, and Their Carboxylates: A Calorimetric, Crystallographic, Calculational, and Conceptual Coinvestigation

Roux, Maria Victoria, Dávalos, Juan Z., Jiménez, Pilar, Notario, Rafael, Castaño, Obis, Chickos, James S., Hanshaw, William, Zhao, Hui, Rath, Nigam, Liebman, Joel F., Farivar, Behzad S., Bashir-Hashem

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

38

Modulating Nitric Oxide Release by S -Nitrosothiol Photocleavage: Mechanism and Substituent Effects

Marazzi, Marco, López-Delgado, Alberto, Fernández-González, Miguel Angel, Castaño, Obis, Frutos, Luis Manuel, Temprado, Manuel

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.87 MB

english, 2012

39

First Synthesis of Biquinolizinium Salts: Novel Example of a Chiral Azonia Dication

García-Cuadrado, Domingo, Cuadro, Ana M., Alvarez-Builla, Julio, Sancho, Unai, Castaño, Obis, Vaquero, Juan J.

Journal:

Organic Letters

Year:

2006

Language:

english

File:

PDF, 97 KB

english, 2006

40

Triplet versus Singlet Photoreaction Mechanism in the Barrelene Di-π-methane Rearrangement

Frutos, Luis M., Sancho, Unai, Castaño, Obis

Journal:

Organic Letters

Year:

2004

Language:

english

File:

PDF, 100 KB

english, 2004

41

Monocyclopentadienyl and a nsa -Monocyclopentadienylalkoxo Complexes of Titanium Containing the 2,2‘-Methylenebis(6- tert -butyl-4-methylphenoxo) Ligand. Synthesis, Characterization, and Polymerization Catalyst Behavior. Molecular Structure of Ti(η 5 -C 5 H 5 )(η 2 -MBMP)Cl, Ti(η 5 -C 5 Me 5 )(η 2 -MBMP)Cl, and Ti(η 5

González-Maupoey, Marta, Cuenca, Tomás, Frutos, Luis Manuel, Castaño, Obis, Herdtweck, Eberhardt

Journal:

Organometallics

Year:

2003

Language:

english

File:

PDF, 212 KB

english, 2003

42

Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of Cyclooctatetraene

Frutos, Luis-Manuel, Castaño, Obis, Merchán, Manuela

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

43

Trapping Unstable Terminal Ta−O Multiple Bonds of Monocyclopentadienyl Tantalum Complexes with a Lewis Acid

Sánchez-Nieves, Javier, Frutos, Luis M., Royo, Pascual, Castaño, Obis, Herdtweck, Eberhardt

Journal:

Organometallics

Year:

2005

Language:

english

File:

PDF, 182 KB

english, 2005

44

Intramolecular Triplet−Triplet Energy Transfer in Oxa- and Aza-di-π-methane Photosensitized Systems

Frutos, Luis M., Sancho, Unai, Castaño, Obis

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

45

Olefin isomerisation versus hydrozirconation: a case of a stable β-hydrogen-containing Zr-alkyl derivative

Petrisor, Cristina E., Frutos, Luis Manuel, Castaño, Obis, Mosquera, Marta E. G., Royo, Eva, Cuenca, Tomás

Journal:

Dalton Transactions

Year:

2008

Language:

english

File:

PDF, 132 KB

english, 2008

46

A resolvent approach towards the electronic structure of systems constructed of chain fragments. Branched polyenes

Karadakov, Peter, Castano, Obis

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1982

Language:

english

File:

PDF, 435 KB

english, 1982

47

Definition and determination of the triplet-triplet energy transfer reaction coordinate

Zapata, Felipe, Marazzi, Marco, Castaño, Obis, Acuña, A. Ulises, Frutos, Luis Manuel

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

48

Intrinsic (Gas Phase) Thermodynamic Stability of 2-Adamantyl Cation. Its Bearing on the Solvolysis Rates of 2-Adamantyl Derivatives

Abboud, José-Luis M., Castaño, Obis, Dávalos, Juan Z., Jiménez, Pilar, Gomperts, Roberto, Müller, Paul, Roux, María Victoria

Journal:

Journal of Organic Chemistry

Year:

2002

Language:

english

File:

PDF, 52 KB

english, 2002

49

Azonia aromatic heterocycles as a new acceptor unit in D-π-A + vs D-A + nonlinear optical chromophores

Cañeque, Tatiana, Cuadro, Ana M., Custodio, Raúl, Alvarez-Builla, Julio, Batanero, Belén, Gómez-Sal, Pilar, Pérez-Moreno, Javier, Clays, Koen, Castaño, Obis, Andrés, José L., Carmona, Thais, Mendicuti

Journal:

Dyes and Pigments

Year:

2017

Language:

english

File:

PDF, 1.02 MB

english, 2017

50

Synthesis, Optical Properties, and Regioselective Functionalization of 4a-Aza-10a-boraphenanthrene

Abengózar, Alberto, García-García, Patricia, Sucunza, David, Frutos, Luis Manuel, Castaño, Obis, Sampedro, Diego, Pérez-Redondo, Adrián, Vaquero, Juan J.

Journal:

Organic Letters

Year:

2017

Language:

english

File:

PDF, 831 KB

english, 2017

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