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  1. Article ; Online: The inorganic chemistry of the cobalt corrinoids - an update.

    Marques, Helder M

    Journal of inorganic biochemistry

    2023  Volume 242, Page(s) 112154

    Abstract: The inorganic chemistry of the cobalt corrinoids, derivatives of vitamin ... ...

    Abstract The inorganic chemistry of the cobalt corrinoids, derivatives of vitamin B
    MeSH term(s) Cobalt/chemistry ; Ligands ; Vitamin B 12/chemistry ; Oxidation-Reduction ; Chemistry, Inorganic
    Chemical Substances Cobalt (3G0H8C9362) ; Ligands ; Vitamin B 12 (P6YC3EG204)
    Language English
    Publishing date 2023-02-03
    Publishing country United States
    Document type Journal Article ; Review
    ZDB-ID 162843-4
    ISSN 1873-3344 ; 0162-0134
    ISSN (online) 1873-3344
    ISSN 0162-0134
    DOI 10.1016/j.jinorgbio.2023.112154
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    In stock of ZB MED Cologne/Königswinter

    Zs.B 1730: 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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  2. Article: The Cs

    Varadwaj, Pradeep R / Marques, Helder M

    Frontiers in chemistry

    2020  Volume 8, Page(s) 796

    Abstract: ... ...

    Abstract A
    Language English
    Publishing date 2020-10-28
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2020.00796
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  3. Article ; Online: The Tetrel Bond and Tetrel Halide Perovskite Semiconductors.

    Varadwaj, Pradeep R / Varadwaj, Arpita / Marques, Helder M / Yamashita, Koichi

    International journal of molecular sciences

    2023  Volume 24, Issue 7

    Abstract: The ion pairs [ ... ...

    Abstract The ion pairs [Cs
    MeSH term(s) Calcium Compounds ; Inorganic Chemicals ; Cesium ; Semiconductors
    Chemical Substances perovskite (12194-71-7) ; Calcium Compounds ; Inorganic Chemicals ; Cesium (1KSV9V4Y4I)
    Language English
    Publishing date 2023-04-03
    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/ijms24076659
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  4. Article ; Online: Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers: The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions.

    Varadwaj, Pradeep R / Varadwaj, Arpita / Marques, Helder M / Yamashita, Koichi

    International journal of molecular sciences

    2023  Volume 24, Issue 13

    Abstract: The structural stability of the extensively studied organic-inorganic hybrid methylammonium tetrel halide perovskite semiconductors, ... ...

    Abstract The structural stability of the extensively studied organic-inorganic hybrid methylammonium tetrel halide perovskite semiconductors, MATtX
    MeSH term(s) Models, Molecular ; Hydrogen ; Oxides
    Chemical Substances perovskite (12194-71-7) ; methylamine (BSF23SJ79E) ; Hydrogen (7YNJ3PO35Z) ; Oxides
    Language English
    Publishing date 2023-06-23
    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/ijms241310554
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  5. Article ; Online: The Tetrel Bond and Tetrel Halide Perovskite Semiconductors

    Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

    International Journal of Molecular Sciences, Vol 24, Iss 6659, p

    2023  Volume 6659

    Abstract: The ion pairs [Cs + •TtX 3 − ] (Tt = Pb, Sn, Ge; X = I, Br, Cl) are the building blocks of all-inorganic cesium tetrel halide perovskites in 3D, CsTtX 3 , that are widely regarded as blockbuster materials for optoelectronic applications such as in solar ... ...

    Abstract The ion pairs [Cs + •TtX 3 − ] (Tt = Pb, Sn, Ge; X = I, Br, Cl) are the building blocks of all-inorganic cesium tetrel halide perovskites in 3D, CsTtX 3 , that are widely regarded as blockbuster materials for optoelectronic applications such as in solar cells. The 3D structures consist of an anionic inorganic tetrel halide framework stabilized by the cesium cations (Cs + ). We use computational methods to show that the geometrical connectivity between the inorganic monoanions, [TtX 3 − ] ∞ , that leads to the formation of the TtX 6 4− octahedra and the 3D inorganic perovskite architecture is the result of the joint effect of polarization and coulombic forces driven by alkali and tetrel bonds. Depending on the nature and temperature phase of these perovskite systems, the Tt···X tetrel bonds are either indistinguishable or somehow distinguishable from Tt–X coordinate bonds. The calculation of the potential on the electrostatic surface of the Tt atom in molecular [Cs + •TtX 3 − ] provides physical insight into why the negative anions [TtX 3 − ] attract each other when in close proximity, leading to the formation of the CsTtX 3 tetrel halide perovskites in the solid state. The inter-molecular (and inter-ionic) geometries, binding energies, and charge density-based topological properties of sixteen [Cs + •TtX 3 − ] ion pairs, as well as some selected oligomers [Cs + •PbI 3 − ] n ( n = 2, 3, 4), are discussed.
    Keywords tetrel halide perovskites ; DFT calculations ; MESP and QTAIM analyses ; geometries and energetics ; tetrel bond ; alkali bond ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 333 ; 290
    Language English
    Publishing date 2023-04-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
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  6. Article ; Online: Methylammonium Tetrel Halide Perovskite Ion Pairs and Their Dimers

    Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

    International Journal of Molecular Sciences, Vol 24, Iss 10554, p

    The Interplay between the Hydrogen-, Pnictogen- and Tetrel-Bonding Interactions

    2023  Volume 10554

    Abstract: The structural stability of the extensively studied organic–inorganic hybrid methylammonium tetrel halide perovskite semiconductors, MATtX 3 (MA = CH 3 NH 3 + ... Tt = Ge, Sn, Pb; X = Cl, Br, I), arises as a result of non-covalent interactions between an ... ...

    Abstract The structural stability of the extensively studied organic–inorganic hybrid methylammonium tetrel halide perovskite semiconductors, MATtX 3 (MA = CH 3 NH 3 +

    Tt = Ge, Sn, Pb; X = Cl, Br, I), arises as a result of non-covalent interactions between an organic cation (CH 3 NH 3 + ) and an inorganic anion (TtX 3 − ). However, the basic understanding of the underlying chemical bonding interactions in these systems that link the ionic moieties together in complex configurations is still limited. In this study, ion pair models constituting the organic and inorganic ions were regarded as the repeating units of periodic crystal systems and density functional theory simulations were performed to elucidate the nature of the non-covalent interactions between them. It is demonstrated that not only the charge-assisted N–H···X and C–H···X hydrogen bonds but also the C–N···X pnictogen bonds interact to stabilize the ion pairs and to define their geometries in the gas phase. Similar interactions are also responsible for the formation of crystalline MATtX 3 in the low-temperature phase, some of which have been delineated in previous studies. In contrast, the Tt···X tetrel bonding interactions, which are hidden as coordinate bonds in the crystals, play a vital role in holding the inorganic anionic moieties (TtX 3 − ) together. We have demonstrated that each Tt in each [CH 3 NH 3 + •TtX 3 − ] ion pair has the capacity to donate three tetrel (σ-hole) bonds to the halides of three nearest neighbor TtX 3 − units, thus causing the emergence of an infinite array of 3D TtX 6 4− octahedra in the crystalline phase. The TtX 4 4− octahedra are corner-shared to form cage-like inorganic frameworks that host the organic cation, leading to the formation of functional tetrel halide perovskite materials that have outstanding optoelectronic properties in the solid state. We harnessed the results using the quantum theory of atoms in molecules, natural bond orbital, molecular electrostatic surface potential and independent gradient models to ...
    Keywords methylammonium tetrel halide perovskites ; ion pair chemistry ; resemblance between the gas and crystalline systems ; charge-assisted hydrogen bonds ; pnictogen bond ; tetrel bond ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 290 ; 333
    Language English
    Publishing date 2023-06-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
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  7. Article ; Online: Chalcogen Bonding in the Molecular Dimers of WCh

    Varadwaj, Pradeep R / Varadwaj, Arpita / Marques, Helder M / Yamashita, Koichi

    International journal of molecular sciences

    2022  Volume 23, Issue 3

    Abstract: Layered two-dimensional transition metal dichalcogenides and their heterostructures are of current interest, owing to the diversity of their applications in many areas of materials nanoscience and technologies. With this in mind, we have examined the ... ...

    Abstract Layered two-dimensional transition metal dichalcogenides and their heterostructures are of current interest, owing to the diversity of their applications in many areas of materials nanoscience and technologies. With this in mind, we have examined the three molecular dimers of the tungsten dichalcogenide series, (WCh
    MeSH term(s) Chalcogens/chemistry ; Chalcogens/metabolism ; Hydrogen Bonding ; Models, Molecular ; Quantum Theory ; Static Electricity ; Transition Elements ; Tungsten/chemistry ; Tungsten Compounds/chemistry ; Tungsten Compounds/metabolism
    Chemical Substances Chalcogens ; Transition Elements ; Tungsten Compounds ; Tungsten (V9306CXO6G)
    Language English
    Publishing date 2022-01-23
    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/ijms23031263
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  8. Article ; Online: The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor.

    Varadwaj, Pradeep R / Varadwaj, Arpita / Marques, Helder M / Yamashita, Koichi

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 5

    Abstract: The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded ... ...

    Abstract The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded phosphorus atom in a molecular entity and a nucleophile in another, or the same, molecular entity. It is the second member of the family of pnictogen bonds, formed by the second member of the pnictogen family of the periodic table. In this overview, we provide the reader with a snapshot of the nature, and possible occurrences, of phosphorus-centered pnictogen bonding in illustrative chemical crystal systems drawn from the ICSD (Inorganic Crystal Structure Database) and CSD (Cambridge Structural Database) databases, some of which date back to the latter part of the last century. The illustrative systems discussed are expected to assist as a guide to researchers in rationalizing phosphorus-centered pnictogen bonding in the rational design of molecular complexes, crystals, and materials and their subsequent characterization.
    Language English
    Publishing date 2022-02-23
    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/molecules27051487
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    Zs.MO 81: Show issues

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  9. Article ; Online: The Stibium Bond or the Antimony-Centered Pnictogen Bond

    Arpita Varadwaj / Pradeep R. Varadwaj / Helder M. Marques / Koichi Yamashita

    International Journal of Molecular Sciences, Vol 23, Iss 4674, p

    The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor

    2022  Volume 4674

    Abstract: A stibium bond, i.e., a non-covalent interaction formed by covalently or coordinately bound antimony, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region associated with an antimony atom and ... ...

    Abstract A stibium bond, i.e., a non-covalent interaction formed by covalently or coordinately bound antimony, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region associated with an antimony atom and a nucleophile in another, or the same molecular entity. This is a pnictogen bond and are likely formed by the elements of the pnictogen family, Group 15, of the periodic table, and is an inter- or intra-molecular non-covalent interaction. This overview describes a set of illustrative crystal systems that were stabilized (at least partially) by means of stibium bonds, together with other non-covalent interactions (such as hydrogen bonds and halogen bonds), retrieved from either the Cambridge Structure Database (CSD) or the Inorganic Crystal Structure Database (ICSD). We demonstrate that these databases contain hundreds of crystal structures of various dimensions in which covalently or coordinately bound antimony atoms in molecular entities feature positive sites that productively interact with various Lewis bases containing O, N, F, Cl, Br, and I atoms in the same or different molecular entities, leading to the formation of stibium bonds, and hence, being partially responsible for the stability of the crystals. The geometric features, pro-molecular charge density isosurface topologies, and extrema of the molecular electrostatic potential model were collectively examined in some instances to illustrate the presence of Sb-centered pnictogen bonding in the representative crystal systems considered.
    Keywords pnictogen bonding ; antimony as pnictogen bond donor ; non-bonded geometry ; directionality ; crystal structure analysis ; ICSD and CSD database analyses ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2022-04-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
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  10. Article ; Online: The Phosphorus Bond, or the Phosphorus-Centered Pnictogen Bond

    Pradeep R. Varadwaj / Arpita Varadwaj / Helder M. Marques / Koichi Yamashita

    Molecules, Vol 27, Iss 1487, p

    The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor

    2022  Volume 1487

    Abstract: The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded ... ...

    Abstract The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded phosphorus atom in a molecular entity and a nucleophile in another, or the same, molecular entity. It is the second member of the family of pnictogen bonds, formed by the second member of the pnictogen family of the periodic table. In this overview, we provide the reader with a snapshot of the nature, and possible occurrences, of phosphorus-centered pnictogen bonding in illustrative chemical crystal systems drawn from the ICSD (Inorganic Crystal Structure Database) and CSD (Cambridge Structural Database) databases, some of which date back to the latter part of the last century. The illustrative systems discussed are expected to assist as a guide to researchers in rationalizing phosphorus-centered pnictogen bonding in the rational design of molecular complexes, crystals, and materials and their subsequent characterization.
    Keywords pnictogen bonding ; phosphorus as a pnictogen bond donor ; σ- and π-hole interactions ; bonding modes ; sum of the van der Waals radii concept ; geometry analysis ; Organic chemistry ; QD241-441
    Subject code 540
    Language English
    Publishing date 2022-02-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
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