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  1. Book ; Online: σ- and π-Hole Interactions

    Frontera, Antonio

    2021  

    Keywords Research & information: general ; Biology, life sciences ; non-covalent interactions ; regium bonds ; silver(I) ; coinage metals ; pyrazolates ; phosphines ; halogen bonding ; hydrogen bonding sigma-hole interactions ; theoretical studies ; characterizations ; noncovalent interactions ; Lewis acids ; Lewis bases ; spodium bonds ; σ/π-hole interactions ; EDTA ; 2,6-diaminopurine ; cadmium ; co-crystal ; H-bonding ; π-π stacking ; triazinane ; 1,3,5-Triazacyclohexane ; Hirshfeld surface analysis ; DFT study ; C-H···π interaction ; hybridization of a nitrogen atom in sulfonamides ; molecular cocrystal ; sandwiched-layer structure ; C-I···F halogen bonds ; π···π stacking interactions ; PBE0-D3(BJ) calculations ; secondary bonding ; supramolecular ; crystal engineering ; tetrel bonding ; pnictogen bonding ; chalcogen bonding ; selenium ; structural chemistry ; main group elements ; π-hole interaction ; substituent effects ; vibrational spectroscopy ; local vibrational mode theory ; direct measure for π-hole interaction strength ; noncovalent interaction ; hydrogen bonding ; nickel ; Schiff bases ; crystallography ; σ-hole ; π-hole ; crystal growth ; supramolecular chemistry ; σ-hole interactions ; self-assembly ; scanning tunneling microscopy
    Size 1 electronic resource (212 pages)
    Publisher MDPI - Multidisciplinary Digital Publishing Institute
    Publishing place Basel, Switzerland
    Document type Book ; Online
    Note English ; Open Access
    HBZ-ID HT021043917
    ISBN 9783036504650 ; 3036504656
    Database ZB MED Catalogue: Medicine, Health, Nutrition, Environment, Agriculture

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  2. Article ; Online: On the Existence of Pnictogen Bonding Interactions in As(III) S-Adenosylmethionine Methyltransferase Enzymes.

    Gomila, Rosa M / Frontera, Antonio

    Chemistry, an Asian journal

    2024  Volume 19, Issue 8, Page(s) e202400081

    Abstract: As(III) S-adenosylmethionine methyltransferases, pivotal enzymes in arsenic metabolism, facilitate the methylation of arsenic up to three times. This process predominantly yields trivalent mono- and dimethylarsenite, with trimethylarsine forming in ... ...

    Abstract As(III) S-adenosylmethionine methyltransferases, pivotal enzymes in arsenic metabolism, facilitate the methylation of arsenic up to three times. This process predominantly yields trivalent mono- and dimethylarsenite, with trimethylarsine forming in smaller amounts. While this enzyme acts as a detoxifier in microbial systems by altering As(III), in humans, it paradoxically generates more toxic and potentially carcinogenic methylated arsenic species. The strong affinity of As(III) for cysteine residues, forming As(III)-thiolate bonds, is exploited in medical treatments, notably in arsenic trioxide (Trisenox®), an FDA-approved drug for leukemia. The effectiveness of this drug is partly due to its interaction with cysteine residues, leading to the breakdown of key oncogenic fusion proteins. In this study, we extend the understanding of As(III)'s binding mechanisms, showing that, in addition to As(III)-S covalent bonds, noncovalent O⋅⋅⋅As pnictogen bonding plays a vital role. This interaction significantly contributes to the structural stability of the As(III) complexes. Our crystallographic analysis using the PDB database of As(III) S-adenosylmethionine methyltransferases, augmented by comprehensive theoretical studies including molecular electrostatic potential (MEP), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO) analysis, emphasizes the critical role of pnictogen bonding in these systems. We also undertake a detailed evaluation of the energy characteristics of these pnictogen bonds using various theoretical models. To our knowledge, this is the first time pnictogen bonds in As(III) derivatives have been reported in biological systems, marking a significant advancement in our understanding of arsenic's molecular interactions.
    MeSH term(s) Methyltransferases/metabolism ; Methyltransferases/chemistry ; Humans ; Models, Molecular ; Static Electricity ; Quantum Theory ; S-Adenosylmethionine/chemistry ; S-Adenosylmethionine/metabolism ; Arsenic/chemistry ; Arsenic/metabolism
    Chemical Substances Methyltransferases (EC 2.1.1.-) ; S-Adenosylmethionine (7LP2MPO46S) ; Arsenic (N712M78A8G)
    Language English
    Publishing date 2024-03-11
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2233006-9
    ISSN 1861-471X ; 1861-4728
    ISSN (online) 1861-471X
    ISSN 1861-4728
    DOI 10.1002/asia.202400081
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides.

    Frontera, Antonio

    Molecules (Basel, Switzerland)

    2020  Volume 25, Issue 15

    Abstract: Noble gas (or aerogen) bond (NgB) can be outlined as the attractive interaction between an electron-rich atom or group of atoms and any element of Group-18 acting as an electron acceptor. The IUPAC already recommended systematic nomenclature for the ... ...

    Abstract Noble gas (or aerogen) bond (NgB) can be outlined as the attractive interaction between an electron-rich atom or group of atoms and any element of Group-18 acting as an electron acceptor. The IUPAC already recommended systematic nomenclature for the interactions of groups 17 and 16 (halogen and chalcogen bonds, respectively). Investigations dealing with noncovalent interactions involving main group elements (acting as Lewis acids) have rapidly grown in recent years. They are becoming acting players in essential fields such as crystal engineering, supramolecular chemistry, and catalysis. For obvious reasons, the works devoted to the study of noncovalent Ng-bonding interactions are significantly less abundant than halogen, chalcogen, pnictogen, and tetrel bonding. Nevertheless, in this short review, relevant theoretical and experimental investigations on noncovalent interactions involving Xenon are emphasized. Several theoretical works have described the physical nature of NgB and their interplay with other noncovalent interactions, which are discussed herein. Moreover, exploring the Cambridge Structural Database (CSD) and Inorganic Crystal Structure Database (ICSD), it is demonstrated that NgB interactions are crucial in governing the X-ray packing of xenon derivatives. Concretely, special attention is given to xenon fluorides and xenon oxides, since they exhibit a strong tendency to establish NgBs.
    MeSH term(s) Fluorides/chemistry ; Models, Molecular ; Oxides/chemistry ; Quantum Theory ; Thermodynamics ; Xenon/chemistry
    Chemical Substances Oxides ; Xenon (3H3U766W84) ; Fluorides (Q80VPU408O)
    Language English
    Publishing date 2020-07-28
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules25153419
    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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  4. Article ; Online: Investigating Recurrent Matere Bonds in Pertechnetate Compounds.

    Grödler, Dennis / Burguera, Sergi / Frontera, Antonio / Strub, Erik

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2024  Volume 30, Issue 22, Page(s) e202400100

    Abstract: In this manuscript we evaluate the X-ray structure of five new pertechnetate derivatives of general formula [M( ... ...

    Abstract In this manuscript we evaluate the X-ray structure of five new pertechnetate derivatives of general formula [M(H
    Language English
    Publishing date 2024-02-28
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202400100
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Hg(II)⋅d

    Burguera, Sergi / Bauzá, Antonio / Frontera, Antonio

    Chemphyschem : a European journal of chemical physics and physical chemistry

    2023  Volume 24, Issue 24, Page(s) e202300585

    Abstract: Some literature reports have shown the existence of short Hg(II)⋅⋅⋅ ... ...

    Abstract Some literature reports have shown the existence of short Hg(II)⋅⋅⋅d
    Language English
    Publishing date 2023-10-24
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2025223-7
    ISSN 1439-7641 ; 1439-4235
    ISSN (online) 1439-7641
    ISSN 1439-4235
    DOI 10.1002/cphc.202300585
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: The crucial role of hydrogen bonding in shaping the structures of zinc-based coordination polymers using tridentate N, N, O donor reduced Schiff base ligands and bridging acetates.

    Middya, Puspendu / Frontera, Antonio / Chattopadhyay, Shouvik

    RSC advances

    2024  Volume 14, Issue 20, Page(s) 13905–13914

    Abstract: In this manuscript we report the synthesis and characterization of two new polynuclear zinc(ii) complexes, [ ... ...

    Abstract In this manuscript we report the synthesis and characterization of two new polynuclear zinc(ii) complexes, [Zn
    Language English
    Publishing date 2024-04-26
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d4ra00550c
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Tuning the Nucleophilicity and Electrophilicity of Group 10 Elements through Substituent Effects: A DFT Study.

    Burguera, Sergi / Bauzá, Antonio / Frontera, Antonio

    International journal of molecular sciences

    2023  Volume 24, Issue 21

    Abstract: In this study, a series of electron donor (- ... ...

    Abstract In this study, a series of electron donor (-NH
    MeSH term(s) Models, Molecular ; Hydrogen Bonding ; Electrons ; Static Electricity
    Language English
    Publishing date 2023-10-26
    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/ijms242115597
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Enzymatic reversion of Pt(II) nucleophilicity through charge dumping: the case of Pt(CN)

    Burguera, Sergi / Frontera, Antonio / Bauzá, Antonio

    Chemical communications (Cambridge, England)

    2023  Volume 59, Issue 86, Page(s) 12847–12850

    Abstract: Combining computations and X-ray structure analysis we have demonstrated that [Pt( ... ...

    Abstract Combining computations and X-ray structure analysis we have demonstrated that [Pt(CN
    Language English
    Publishing date 2023-10-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/d3cc03816e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Metal Coordination Enhances Chalcogen Bonds: CSD Survey and Theoretical Calculations.

    Frontera, Antonio / Bauza, Antonio

    International journal of molecular sciences

    2022  Volume 23, Issue 8

    Abstract: In this study the ability of metal coordinated Chalcogen (Ch) atoms to undergo Chalcogen bonding (ChB) interactions has been evaluated at the PBE0-D3/def2-TZVP level of theory. An initial CSD (Cambridge Structural Database) inspection revealed the ... ...

    Abstract In this study the ability of metal coordinated Chalcogen (Ch) atoms to undergo Chalcogen bonding (ChB) interactions has been evaluated at the PBE0-D3/def2-TZVP level of theory. An initial CSD (Cambridge Structural Database) inspection revealed the presence of square planar Pd/Pt coordination complexes where divalent Ch atoms (Se/Te) were used as ligands. Interestingly, the coordination to the metal center enhanced the σ-hole donor ability of the Ch atom, which participates in ChBs with neighboring units present in the X-ray crystal structure, therefore dictating the solid state architecture. The X-ray analyses were complemented with a computational study (PBE0-D3/def2-TZVP level of theory), which shed light into the strength and directionality of the ChBs studied herein. Owing to the new possibilities that metal coordination offers to enhance or modulate the σ-hole donor ability of Chs, we believe that the findings presented herein are of remarkable importance for supramolecular chemists as well as for those scientists working in the field of solid state chemistry.
    MeSH term(s) Ligands ; Metals ; Models, Molecular
    Chemical Substances Ligands ; Metals
    Language English
    Publishing date 2022-04-10
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms23084188
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Noncovalent Interactions Involving Group 6 in Biological Systems: The Case of Molybdopterin and Tungstopterin Cofactors.

    Bauzá, Antonio / Frontera, Antonio

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2022  Volume 28, Issue 50, Page(s) e202201660

    Abstract: In this study we propose to coin the term Wolfium bond (WfB) to refer to a net attractive force (noncovalent interaction) between any element of group 6 and electron donor atoms (neutral molecules or anions) and to differentiate it from a coordination ... ...

    Abstract In this study we propose to coin the term Wolfium bond (WfB) to refer to a net attractive force (noncovalent interaction) between any element of group 6 and electron donor atoms (neutral molecules or anions) and to differentiate it from a coordination bond (metal-ligand interaction). We provide evidence of the existence of this interaction by inspecting the X-ray crystal structure of proteins containing Molybdopterin and Tungstopterin cofactors from the Protein Data Bank (PDB). The plausible biological role of the interaction as well as its physical nature (antibonding Wf-Ligand orbital involved) are also analyzed by means of ab initio calculations (RI-MP2/def2-TZVP level of theory), Atoms in Molecules (AIM), Natural Bond Orbital (NBO) and Noncovalent Interactions plot (NCIplot) analyses.
    MeSH term(s) Ligands ; Metalloproteins ; Molybdenum Cofactors ; Quantum Theory ; Thermodynamics
    Chemical Substances Ligands ; Metalloproteins ; Molybdenum Cofactors ; molybdenum cofactor (ATN6EG42UQ)
    Language English
    Publishing date 2022-07-13
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202201660
    Database MEDical Literature Analysis and Retrieval System OnLINE

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