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  1. Article ; Online: Reduction of Substituted Benzo-Fused Cyclic Sulfonamides with Mg-MeOH: An Experimental and Computational Study.

    Khalifa, Aisha / Redmond, Robert / Sánchez-Sanz, Goar / Evans, Paul

    The Journal of organic chemistry

    2022  Volume 87, Issue 18, Page(s) 12087–12095

    Abstract: A study involving the use of Mg-MeOH for the double reductive cleavage of both N-S and C-S bonds in a series of 11 benzo-fused cyclic sulfonamides is reported. Examples where the sulfonamide nitrogen atom is part of a pyrrolidine ring effectively undergo ...

    Abstract A study involving the use of Mg-MeOH for the double reductive cleavage of both N-S and C-S bonds in a series of 11 benzo-fused cyclic sulfonamides is reported. Examples where the sulfonamide nitrogen atom is part of a pyrrolidine ring effectively undergo reduction, as long as a methoxy substituent is not
    MeSH term(s) Deuterium ; Indoles ; Methanol ; Nitrogen ; Pyrroles ; Pyrrolidines ; Sulfanilamide ; Sulfonamides
    Chemical Substances Indoles ; Pyrroles ; Pyrrolidines ; Sulfonamides ; Sulfanilamide (21240MF57M) ; Deuterium (AR09D82C7G) ; Nitrogen (N762921K75) ; Methanol (Y4S76JWI15)
    Language English
    Publishing date 2022-09-01
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 123490-0
    ISSN 1520-6904 ; 0022-3263
    ISSN (online) 1520-6904
    ISSN 0022-3263
    DOI 10.1021/acs.joc.2c01169
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4473: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article: Insights into the Palladium(II)-Catalyzed Wacker-Type Oxidation of Styrene with Hydrogen Peroxide and

    Mu, Manting / Walker, Katherine L / Sánchez-Sanz, Goar / Waymouth, Robert M / Trujillo, Cristina / Muldoon, Mark J / García-Melchor, Max

    ACS catalysis

    2024  Volume 14, Issue 3, Page(s) 1567–1574

    Abstract: Wacker oxidations are ubiquitous in the direct synthesis of carbonyl compounds from alkenes. While the reaction mechanism has been widely studied under aerobic conditions, much less is known about such processes promoted with peroxides. Here, we report ... ...

    Abstract Wacker oxidations are ubiquitous in the direct synthesis of carbonyl compounds from alkenes. While the reaction mechanism has been widely studied under aerobic conditions, much less is known about such processes promoted with peroxides. Here, we report an exhaustive mechanistic investigation of the Wacker oxidation of styrene using hydrogen peroxide (H
    Language English
    Publishing date 2024-01-16
    Publishing country United States
    Document type Journal Article
    ISSN 2155-5435
    ISSN 2155-5435
    DOI 10.1021/acscatal.3c05630
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Cyclohexane-Based Scaffold Molecules Acting as Anion Transport, Anionophores, via Noncovalent Interactions.

    Sánchez-Sanz, Goar / Trujillo, Cristina

    Journal of chemical information and modeling

    2019  Volume 59, Issue 5, Page(s) 2212–2217

    Abstract: A theoretical study of a variety of cyclohexane-based anion transporters interacting with the chloride anion has been conducted using density functional theory. The calculations have been performed in the gas phase but also, in order to describe the ... ...

    Abstract A theoretical study of a variety of cyclohexane-based anion transporters interacting with the chloride anion has been conducted using density functional theory. The calculations have been performed in the gas phase but also, in order to describe the solvation effects on the interaction, two different solvents-chloroform and dimethylsulfoxide-have been taken into account. Gas-phase interaction energies within the complexes are found to be up to 400 kJ/mol, while, when solvent effects are considered, the interaction energy values decreased drastically concomitantly with an elongation in the interatomic distances. Atoms in molecules and natural bond analysis corroborate the trends found for the intermolecular energies and Cl···H distances, suggesting strong donations from the Cl
    MeSH term(s) Cyclohexanes/chemistry ; Density Functional Theory ; Hydrogen Bonding ; Models, Molecular ; Molecular Conformation ; Quinine/analogs & derivatives ; Quinine/chemistry ; Thiourea/chemistry
    Chemical Substances Cyclohexanes ; squaramide ; Cyclohexane (48K5MKG32S) ; Quinine (A7V27PHC7A) ; Thiourea (GYV9AM2QAG)
    Language English
    Publishing date 2019-04-03
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.9b00154
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1230: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  4. Article: Conversions of sulfone-containing vinyl azides to vinyl triazoles and enamides

    Collins, Niall / Sánchez-Sanz, Goar / Evans, Paul

    Tetrahedron. 2021 Mar. 12, v. 83

    2021  

    Abstract: Reported is the efficient conversion of four 3-sulfonyl prop-1-enyl azides into seven 3-sulfonyl prop-1-enyl triazoles. Results demonstrate that the stereochemical integrity of the alkene was maintained during this process. The conversion of (Z)-((3- ... ...

    Abstract Reported is the efficient conversion of four 3-sulfonyl prop-1-enyl azides into seven 3-sulfonyl prop-1-enyl triazoles. Results demonstrate that the stereochemical integrity of the alkene was maintained during this process. The conversion of (Z)-((3-azidoallyl)sulfonyl)benzene into the corresponding Z-enamides proved more challenging and only modest yields of (Z)-N-(3-(phenylsulfonyl)prop-1-en-1-yl)acetamide and benzamide were obtained using Williams’ thioacid method. Attempts to form these compounds using Staudinger ligation-type reactions proved unsuccessful.
    Keywords azides ; stereochemistry ; triazoles
    Language English
    Dates of publication 2021-0312
    Publishing place Elsevier Ltd
    Document type Article
    ZDB-ID 204285-x
    ISSN 1464-5416 ; 0040-4020 ; 0563-2064
    ISSN (online) 1464-5416
    ISSN 0040-4020 ; 0563-2064
    DOI 10.1016/j.tet.2021.131933
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    In stock of ZB MED Cologne/Königswinter

    Zs.B 1076: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

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  5. Article ; Online: Improvement of Anion Transport Systems by Modulation of Chalcogen Interactions: The influence of solvent.

    Sánchez-Sanz, Goar / Trujillo, Cristina

    The journal of physical chemistry. A

    2018  Volume 122, Issue 5, Page(s) 1369–1377

    Abstract: A series of potential anion transporters, dithieno[3,2-b;2',3'-d]thiophenes (DTT), involving anion-chalcogen interactions have been studied by analyzing the interaction energy, geometry, and charge transfer. It was found that gas phase calculations show ... ...

    Abstract A series of potential anion transporters, dithieno[3,2-b;2',3'-d]thiophenes (DTT), involving anion-chalcogen interactions have been studied by analyzing the interaction energy, geometry, and charge transfer. It was found that gas phase calculations show very negative interaction energies with short anion-chalcogen distances, but when solvent effects are considered, the interaction energy values decreased drastically concomitantly with an elongation on the interatomic distances. To enhance the chalcogen interaction between the DTT derivatives and the anion, increasing the anion transporter capacity, bisisothioazole moiety was considered; i.e., the σ-hole of the chalcogen atom was modulated by substitution of the adjacent carbon by a nitrogen atom in the S-C axis, increasing the depth of the σ-hole and therefore the interaction between the chalcogen and anion. Finally, different anions were analyzed within the complexes, finding that F
    Language English
    Publishing date 2018-02-08
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.7b10920
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article: Reduction of Substituted Benzo-Fused Cyclic Sulfonamides with Mg-MeOH: An Experimental and Computational Study

    Khalifa, Aisha / Redmond, Robert / Sánchez-Sanz, Goar / Evans, Paul

    Journal of organic chemistry. 2022 Sept. 01, v. 87, no. 18

    2022  

    Abstract: A study involving the use of Mg-MeOH for the double reductive cleavage of both N–S and C–S bonds in a series of 11 benzo-fused cyclic sulfonamides is reported. Examples where the sulfonamide nitrogen atom is part of a pyrrolidine ring effectively undergo ...

    Abstract A study involving the use of Mg-MeOH for the double reductive cleavage of both N–S and C–S bonds in a series of 11 benzo-fused cyclic sulfonamides is reported. Examples where the sulfonamide nitrogen atom is part of a pyrrolidine ring effectively undergo reduction, as long as a methoxy substituent is not para-positioned in the aromatic ring, relative to the sulfonyl group. In contrast, if the nitrogen atom is contained within an aromatic ring (pyrrole or indole), the presence of a para-methoxy substituent does not prohibit reduction. If deuterated methanol is used, aromatic ortho-deuterium incorporation was observed. To better understand how structure affects reactivity, density functional theory calculations were performed using three functionals. Results using CAM-B3LYP were found to best correlate with experimental observations, and these demonstrate the impact that the different aromatic substitution patterns and types of N-atom have on the lowest unoccupied molecular orbital (LUMO) energies and adiabatic electron affinities.
    Keywords aromatic compounds ; density functional theory ; indoles ; methanol ; nitrogen ; organic chemistry ; pyrroles
    Language English
    Dates of publication 2022-0901
    Size p. 12087-12095.
    Publishing place American Chemical Society
    Document type Article
    ZDB-ID 123490-0
    ISSN 1520-6904 ; 0022-3263
    ISSN (online) 1520-6904
    ISSN 0022-3263
    DOI 10.1021/acs.joc.2c01169
    Database NAL-Catalogue (AGRICOLA)

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    In stock of ZB MED Bonn / Germany

    Z 4' 49/42: Show issues
    Z 7.1: Show issues

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  7. Article ; Online: Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds.

    Iribarren, Iñigo / Sánchez-Sanz, Goar / Trujillo, Cristina

    Molecules (Basel, Switzerland)

    2020  Volume 25, Issue 4

    Abstract: A computational study of the iodide discrimination by different neutral and cationic iodotriazole halogen bonding hosts was carried out by means of Density Functional Theory. The importance of the size of the scaffold was highlighted and its impact ... ...

    Abstract A computational study of the iodide discrimination by different neutral and cationic iodotriazole halogen bonding hosts was carried out by means of Density Functional Theory. The importance of the size of the scaffold was highlighted and its impact observed in the binding energies and intermolecular X···I distances. Larger scaffolds were found to reduce the electronic repulsion and increase the overlap between the halide electron lone pair and the corresponding I-C antibonding orbital, increasing the halogen bonding interactions. Additionally, the planarity plays an important role within the interaction, and can be tuned using hydroxyl to perform intramolecular hydrogen bonds (IMHB) between the scaffold and the halogen atoms. Structures with IMHB exhibit stronger halogen bond interactions, as evidenced by the shorter intramolecular distances, larger electron density values at the bond critical point and more negative binding energies.
    MeSH term(s) Anions/chemistry ; Anions/isolation & purification ; Cations/chemistry ; Crystallography, X-Ray ; Electrons ; Halogens/chemistry ; Halogens/isolation & purification ; Hydrogen Bonding ; Iodine/chemistry ; Models, Chemical ; Models, Molecular ; Quantum Theory ; Triazoles/chemistry
    Chemical Substances Anions ; Cations ; Halogens ; Triazoles ; Iodine (9679TC07X4)
    Language English
    Publishing date 2020-02-12
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules25040798
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  8. Article ; Online: Theoretical Investigation of Cyano-Chalcogen Dimers and Their Importance in Molecular Recognition.

    Previtali, Viola / Sánchez-Sanz, Goar / Trujillo, Cristina

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2019  Volume 20, Issue 23, Page(s) 3186–3194

    Abstract: In this manuscript the different noncovalent interactions established between (HYCN) ...

    Abstract In this manuscript the different noncovalent interactions established between (HYCN)
    Language English
    Publishing date 2019-11-12
    Publishing country Germany
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1439-7641
    ISSN (online) 1439-7641
    DOI 10.1002/cphc.201900899
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases.

    Sánchez-Sanz, Goar / Trujillo, Cristina / Alkorta, Ibon / Elguero, José

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2020  Volume 21, Issue 22, Page(s) 2557–2563

    Abstract: A theoretical study of the complexes formed by ... ...

    Abstract A theoretical study of the complexes formed by Ag
    Language English
    Publishing date 2020-10-23
    Publishing country Germany
    Document type Journal Article
    ISSN 1439-7641
    ISSN (online) 1439-7641
    DOI 10.1002/cphc.202000704
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  10. Article ; Online: Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study.

    Alkorta, Ibon / Elguero, José / Trujillo, Cristina / Sánchez-Sanz, Goar

    International journal of molecular sciences

    2020  Volume 21, Issue 21

    Abstract: The geometry, energy and electron density properties of the 1:1, 1:2 and 1:3 complexes between cyclic (Py-M) ...

    Abstract The geometry, energy and electron density properties of the 1:1, 1:2 and 1:3 complexes between cyclic (Py-M)
    MeSH term(s) Anions/chemistry ; Anions/metabolism ; Computational Chemistry ; Crystallography, X-Ray ; Hydrogen Bonding ; Models, Molecular ; Molecular Conformation ; Pyrazoles/chemistry ; Pyrazoles/metabolism ; Thermodynamics
    Chemical Substances Anions ; Pyrazoles
    Language English
    Publishing date 2020-10-28
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms21218036
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