Results 121 to 130 of about 6,498 (218)

A study of the crystal structures, supra-molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine. [PDF]

Acta Crystallogr E Crystallogr Commun, 2022
Sathya U, Nirmalram JS, Gomathi S, Dhivya D, Jegan Jennifer S, Abdul Razak I.   +5 more
europepmc   +1 more source

Hydrogen storage in pillared Li-dispersed boron carbide nanotubes [PDF]

, 2007
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron substitution in carbon
Gao, Yi, Wu, Xiaojun, Zeng, Xiao Cheng
core   +2 more sources

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable [2]Rotaxane in CH2Cl2 Dilute Solution

ChemistryOpen, Volume 15, Issue 5, May 2026.
A recently proposed pH‐ and redox‐driven tristable [2]rotaxane in CH2Cl2 dilute solution is investigated, combining converged Density Functional Theory (DFT)‐based electronic eigenstates. The theoretical picture that has emerged allows to identify the local supramolecular interaction patterns capable of modulating the mutual position of a DB24C8 ...
Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti   +3 more
wiley   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methylsulfate monohydrate

Acta Crystallographica Section E Crystallographic Communications
The molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S−·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H..
Aldana B. Moroni, Tiago Bottoso, Diego F. Lionello, Daniel R. Vega, Teodoro S. Kaufman, Natalia L. Calvo   +5 more
openaire   +4 more sources

Triplet 4‐Nitrenemethyl‐Pyridine‐N‐Oxide: A Model Alkyl Nitrene Isolated in Cryogenic Matrices

Journal of Physical Organic Chemistry, Volume 39, Issue 5, May 2026.
The simplest triplet alkyl nitrene bearing a pyridine‐N‐oxide moiety was generated by direct irradiation (λ > 350 nm) of the corresponding azide in an Ar matrix at 15 K. Quantum tunneling 1,2‐H shift to the corresponding imine is thermodynamically favorable but does not occur due to a high‐energy barrier (~36 kcal mol−1).
Cláudio M. Nunes, A. J. Lopes Jesus, Tatiana Caneca, Gemma Aragay, Pablo Ballester, Rui Fausto   +5 more
wiley   +1 more source

Bromhexine and its fumarate salt: Crystal structures, Hirshfeld surfaces and dissolution study. [PDF]

J Mol Struct, 2021
Zhang YA, Yan CM, Sun BW, Wang LX.
europepmc   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

Manganese Fluorene Phosphonates: Formation of Isolated Chains

Inorganics, 2018
9,9-dimethylfluorenyl-2-phosphonic acid 1 was reacted with manganese nitrate tetrahydrate to produce under hydrothermal conditions the crystalline manganese phosphonate Mn(H2O)2[O2(OH)PC15H13]2·2H2O which crystallize in the P21/c space group. This
Clarisse Bloyet, Jean-Michel Rueff, Vincent Caignaert, Bernard Raveau, Jean-François Lohier, Mélissa Roger, Guillaume Rogez, Paul-Alain Jaffrès   +7 more
doaj   +1 more source

Elucidating the Role of Noncovalent Interactions in Favipiravir, a Drug Active against Various Human RNA Viruses; a ¹H-¹⁴N NQDR/Periodic DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study. [PDF]

Molecules, 2023
Latosińska JN, Latosińska M, Seliger J, Žagar V, Apih T, Grieb P.   +5 more
europepmc   +1 more source

Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System-Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking. [PDF]

Molecules, 2021
Daśko M, Dołęga A, Siedzielnik M, Biernacki K, Ciupak O, Rachon J, Demkowicz S.   +6 more
europepmc   +1 more source