Exploring Solid-State Supramolecular Architectures of Penta(carboxymethyl)diethylenetriamine: Experimental Observation and Theoretical Studies

Article Chemistry, Physical

pH-induced structural variations of two new Mg(II)-PDA complexes: experimental and theoretical studies

Samiul Islam et al.

Summary: This study reports the synthesis of two new complexes through a pH-dependent reaction and characterizes their structures using X-ray diffraction analysis and intermolecular interaction analysis.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Chemistry, Physical

Structural elucidation of phenoxybenzaldehyde derivatives from laboratory powder X-ray diffraction: A combined experimental and theoretical quantum mechanical study

Soumen Ghosh et al.

Summary: The crystal structures of two new phenoxybenzaldehyde derivatives have been determined using X-ray powder diffraction data. The molecules are assembled into supramolecular frameworks through various intermolecular interactions. Quantum chemical calculation and Hirshfeld surface analysis are performed to analyze weak noncovalent interactions in the molecules. Bader's theory of atoms-in-molecules and theoretical Noncovalent Interaction plot index are used to describe the noncovalent interactions.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Chemistry, Physical

Single-crystal XRD, Hirshfeld surfaces, 3D energy framework calculations, and DFT studies of 4,5-diphenyl-1,3,4-thiadiazole-2-thiolate: A mesoionic compound

T. Vishwanath et al.

Summary: A single crystal of mesoionic 4,5-diphenyl-1,3,4-thiadiazolium-2-thiolate 2 was obtained and characterized. The study investigated the structure-property relationship of the compound using X-ray diffraction and density functional theory methods. Computational studies revealed the electrophilic and dipolar nature of the mesoionic compound.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Chemistry, Multidisciplinary

QTAIM and ELF topological analyses of zinc-amido complexes

Christine Lepetit et al.

Summary: In this study, the structures of three dinuclear zinc-amido complexes were investigated using density functional theory computational studies, revealing the nature of their chemical bonds and reactivity. The results showed that the terminal zinc-amido bonds are more sensitive to electrophilic attack compared to the bridging intracyclic zinc-amido bonds or terminal zinc-cyclohexyl bonds.

RESEARCH ON CHEMICAL INTERMEDIATES (2021)

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Article Chemistry, Physical

Supramolecular association and quantification of intermolecular interactions of 4′-functionalized 2,2′:6′,2-terpyridines: Experimental observation and theoretical studies

Suparna Tripathi et al.

Summary: Three versatile 4'-substituted 2,2':6',2''-terpyridine compounds with different substitutions have been synthesized and structurally characterized. The crystal structures show stabilization through C-H⋯π and π-π stacking interactions. Intermolecular interactions were quantified and characterized using Hirshfeld surface analyses and Bader's AIM theory.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Multidisciplinary

Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4,2′:6′,4′′-terpyridinium salts

Anowar Hossain et al.

Summary: Three terpyridinium salts were synthesized and characterized, showing the crucial interactions for stabilizing the self-assembled structure. The compounds exhibit potential applications as optoelectronic devices.

CRYSTENGCOMM (2021)

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Article Engineering, Civil

Desorption of Heavy Metals from Lime-Stabilized Arid-Soils using Different Extractants

Arif Ali Baig Moghal et al.

INTERNATIONAL JOURNAL OF CIVIL ENGINEERING (2020)

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Article Chemistry, Inorganic & Nuclear

Lasagna-like supramolecular polymers derived from the PdII osazone complexes via C(sp2)-H•••Hal hydrogen bonding

Olga Repina et al.

INORGANICA CHIMICA ACTA (2020)

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Article Chemistry, Physical

Quantitative insights into the crystal structure of a mixed-ligand Co(III) complex: Experimental and theoretical studies

Suparna Tripathi et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

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Article Chemistry, Multidisciplinary

Supramolecular assemblies involving salt bridges: DFT and X-ray evidence of bipolarity

Suparna Tripathi et al.

CRYSTENGCOMM (2020)

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Article Chemistry, Inorganic & Nuclear

Hexaiododiplatinate(ii) as a useful supramolecular synthon for halogen bond involving crystal engineering

Anastasiya A. Eliseeva et al.

DALTON TRANSACTIONS (2020)

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Article Engineering, Chemical

Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells

Abdulmujeeb T. Onawole et al.

CANADIAN JOURNAL OF CHEMICAL ENGINEERING (2019)

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Article Crystallography

New Crystal Forms for Biologically Active Compounds. Part 1: Noncovalent Interactions in Adducts of Nevirapine with XB Donors

Mariya A. Kryukova et al.

CRYSTALS (2019)

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Article Chemistry, Multidisciplinary

(Isocyano Group π-Hole)....[dz2-MII] Interactions of (Isocyanide)[MII] Complexes, in which Positively Charged Metal Centers (d8-M=Pt, Pd) Act as Nucleophiles

Svetlana A. Katkova et al.

CHEMISTRY-A EUROPEAN JOURNAL (2019)

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Article Chemistry, Inorganic & Nuclear

Supramolecular polymers derived from the PtII and PdII schiff base complexes via C(sp2)-H ••• Hal hydrogen bonding: Combined experimental and theoretical study

Alexander G. Tskhovrebov et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2019)

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Article Crystallography

Tetrachloromethane as halogen bond donor toward metal-bound halides

Lev E. Zelenkov et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS (2019)

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Article Chemistry, Multidisciplinary

Molecular electrostatic potential and atoms-in-molecules analyses of the interplay between -hole and lone pair•••/X-H•••/metal••• interactions

Antonio Bauza et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)

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Article Environmental Sciences

Some Considerations for Chelation Treatment and Surgical Excision Following Incorporation of Plutonium in Wounds

Deepesh Poudel et al.

HEALTH PHYSICS (2018)

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Article Chemistry, Inorganic & Nuclear

Halides Held by Bifurcated Chalcogen-Hydrogen Bonds. Effect of μ(S,N-H)Cl Contacts on Dimerization of Cl(carbene)PdII Species

Alexander S. Mikherdov et al.

INORGANIC CHEMISTRY (2018)

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Article Chemistry, Multidisciplinary

Bipolar behaviour of salt-bridges: a combined theoretical and crystallographic study

Saikat Kumar Seth et al.

NEW JOURNAL OF CHEMISTRY (2018)

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Article Chemistry, Multidisciplinary

Quantifying conventional C-H ••• π(aryl) and unconventional C-H ••• π(chelate) interactions in dinuclear Cu(II) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

Tithi Maity et al.

NEW JOURNAL OF CHEMISTRY (2018)

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Article Crystallography

Intra-/Intermolecular Bifurcated Chalcogen Bonding in Crystal Structure of Thiazole/Thiadiazole Derived Binuclear (Diaminocarbene)Pd-II Complexes

Alexander S. Mikherdov et al.

CRYSTALS (2018)

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Article Energy & Fuels

Evaluation of the Reaction Kinetics of Diethylenetriaminepentaacetic Acid Chelating Agent and a Converter with Barium Sulfate (Barite) Using a Rotating Disk Apparatus

Mohamed Mahmoud et al.

ENERGY & FUELS (2018)

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Article Crystallography

The Importance of CH•••X (X = O, π) Interaction of a New Mixed Ligand Cu(II) Coordination Polymer: Structure, Hirshfeld Surface and Theoretical Studies

Saikat Kumar Seth

CRYSTALS (2018)

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Article Crystallography

Structural characterization and Hirshfeld surface analysis of a Co∥ complex with imidazo[1,2-a]pyridine

Saikat Kumar Seth

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2018)

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Article Chemistry, Analytical

Selective colorimetric sensing of fluoride ion via H-bonding in 80% aqueous solution by transition metal chelates

C. Parthiban et al.

SENSORS AND ACTUATORS B-CHEMICAL (2017)

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Article Chemistry, Physical

Solid state and dynamic solution structures of O-carbamidine amidoximes gives further insight into the mechanism of zinc(II)-mediated generation of 1,2,4-oxadiazoles

Kirill I. Kulish et al.

JOURNAL OF MOLECULAR STRUCTURE (2016)

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Review Chemistry, Multidisciplinary

Unorthodox Interactions at Work

Yingjie Zhao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Article Crystallography

Halogen and hydrogen bonding in cis-dichlorobis(propionitrile)platinum(II) chloroform monosolvate

Anastasiia M. Afanasenko et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS (2016)

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Review Environmental Sciences

Medical Countermeasures for Radiation Exposure and Related Injuries: Characterization of Medicines, FDA-Approval Status and Inclusion into the Strategic National Stockpile

Vijay K. Singh et al.

HEALTH PHYSICS (2015)

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Article Chemistry, Multidisciplinary

Crystal structure refinement with SHELXL

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2015)

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Proceedings Paper Computer Science, Interdisciplinary Applications

Quantum Topology of the Charge density of Chemical Bonds. QTAIM analysis of the C-Br and O-Br bonds.

Rifaat Hilal et al.

INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2015 COMPUTATIONAL SCIENCE AT THE GATES OF NATURE (2015)

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Review Chemistry, Multidisciplinary

Supramolecular catalysis. Part 1: non-covalent interactions as a tool for building and modifying homogeneous catalysts

Matthieu Raynal et al.

CHEMICAL SOCIETY REVIEWS (2014)

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Article Chemistry, Multidisciplinary

Experimental and Computational Study of Counterintuitive CIO4-•••CIO4- Interactions and the Interplay between π plus π and Anion•••π+ Interactions

Prankrishna Manna et al.

CRYSTAL GROWTH & DESIGN (2014)

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Article Chemistry, Multidisciplinary

Molecular architecture using novel types of non-covalent π-interactions involving aromatic neutrals, aromatic cations and π-anions

Saikat Kumar Seth et al.

CRYSTENGCOMM (2013)

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Article Chemistry, Physical

On the Importance of Unprecedented Lone Pair-Salt Bridge Interactions in Cu(II)-Malonate-2-Amino-5-Chloropyridine-Perchlorate Ternary System

Monojit Mitra et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

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Article Chemistry, Inorganic & Nuclear

Complexation thermodynamics and structural studies of trivalent actinide and lanthanide complexes with DTPA, MS-325 and HMDTPA

P. Thakur et al.

RADIOCHIMICA ACTA (2013)

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Software Review Chemistry, Multidisciplinary

WinGX and ORTEP for Windows: an update

Louis J. Farrugia

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2012)

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Article Chemistry, Multidisciplinary

Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair•••π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)]

Saikat Kumar Seth et al.

CRYSTAL GROWTH & DESIGN (2011)

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Article Chemistry, Multidisciplinary

Use of pi-pi forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses

Saikat Kumar Seth et al.

CRYSTENGCOMM (2011)

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Article Chemistry, Physical

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Julia Contreras-Garcia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Article Chemistry, Physical

Adsorption investigation of MA-DTPA chelating resin for Ni(II) and Cu(II) using experimental and DFT methods

Xiaodan Zhao et al.

JOURNAL OF MOLECULAR STRUCTURE (2011)

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Article Chemistry, Physical

Intriguing π+-π Interaction in Crystal Packing

Amrita Das et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

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Article Chemistry, Multidisciplinary

Revealing Noncovalent Interactions

Erin R. Johnson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

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Article Chemistry, Multidisciplinary

Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone

Andrew L. Rohl et al.

CRYSTAL GROWTH & DESIGN (2008)

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Article Chemistry, Multidisciplinary

A short history of SHELX

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2008)

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Article Chemistry, Multidisciplinary

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Joshua J. McKinnon et al.

CHEMICAL COMMUNICATIONS (2007)

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Review Crystallography

Chemical bonding in crystals: new directions

C Gatti

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)

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Review Chemistry, Multidisciplinary

Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

JJ McKinnon et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2004)

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Article Chemistry, Multidisciplinary

Single-crystal structure validation with the program PLATON

AL Spek

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2003)

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Review Chemistry, Multidisciplinary

Rational design of sequestering agents for plutonium and other actinides

AEV Gorden et al.

CHEMICAL REVIEWS (2003)

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Article Chemistry, Multidisciplinary

Fingerprinting intermolecular interactions in molecular crystals

MA Spackman et al.

CRYSTENGCOMM (2002)

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Exploring Solid-State Supramolecular Architectures of Penta(carboxymethyl)diethylenetriamine: Experimental Observation and Theoretical Studies

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