Results 101 to 110 of about 9,534 (222)

Crystal structure, optical property and Hirshfeld surface analysis of bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV)

Acta Crystallographica Section E: Crystallographic Communications, 2020
A new 0D organic–inorganic hybrid material bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV), (C6H9N2)2[SnCl6], has been prepared and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis and UV–visible ...
Hela Ferjani
doaj   +1 more source

3-Benzyloxybenzaldehyde: Ab initio powder structure determination and Hirshfeld surface analysis

, 2013
The crystal structure of 3-benzyloxybenzyldehyde (2) has been determined from laboratory X-ray powder diffraction data. The DFT optimized molecular geometry in 2 agrees closely with that obtained from the X-ray study.
Chattopadhyay, Basab, Mukherjee, Monika, Mukherjee, Alok Kumar, Das, Uday   +3 more
core   +1 more source

Isolation and Structural Characterization of Se‐Hügerschoff Intermediates Derived From 4‐Bromoaniline

Journal of Heterocyclic Chemistry, EarlyView.
Isolation and characterization of Se‐brominated Hügerschoff intermediates enable structural and mechanistic insight into seleno‐Hügerschoff cyclization to 2‐aminobenzoselenazoles. ABSTRACT A brominated intermediate within the Hügerschoff reaction has long been postulated but never directly observed.
Adam W. E. Stewart, Tom Fellows, Lucy Li, Craig J. Morton, Glen P. Carter, Jonathan M. White   +5 more
wiley   +1 more source

Computational design of poly(p‐phenylene vinylene)‐based gas sensors: tunable reactivity and selectivity via side‐group functionalization

Polymer International, EarlyView.
Side‐group functionalization enhances the reactivity and optoelectronic properties of poly(p‐phenylene vinylene) (PPV) derivatives for chemical sensing. PPV‐CN and PPV‐NO2 display strong interactions and pronounced responses, providing molecular‐level insights for designing high‐performance polymer‐based sensors.
Bruno Hori Barboza, Rosangela A Maia, João Paulo Cachaneski‐Lopes, Augusto Batagin‐Neto   +3 more
wiley   +1 more source

N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s.
Vivek C. Ramani, Rina D. Shah, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Defects That Magnetize Beyond Monolayer PtSe2

Small, EarlyView.
The presence of a complex point defect consisting of a Pt vacancy (black circle) and a PtSe antisite (red circle) revives and increases the quenched magnetism in bilayer PtSe2. Magnetic properties can be further modulated by the presence of an Se vacancy (blue circle), which can convert the ferromagnetic behavior into antiferromagnetic when it occurs ...
Ilias M. Oikonomou, Danielle Douglas‐Henry, Mohammadreza Daqiqshirazi, Iva Plutnarová, Zdeněk Sofer, Thomas Brumme, Valeria Nicolosi, Thomas Heine   +7 more
wiley   +1 more source

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Novel base-catalyzed acylation of benzene diols with vinyl acetate: A Hirshfeld surface study

The present work describes the facile, fast, and economic base-catalyzed acylation of benzene diols with vinyl acetate. The Hirshfeld surface analysis of benzene-1,4-diol O,Oʹ-diacetate is also described.
Evgeny V. Galunin, Gulnara N. Shigabaeva, Imran Ali, Marcello Locatelli, Alexey Yu. Isaev, Zainab M. Almarhoon, Daniil D. Nakov, Yana M. Chichigina   +7 more
core   +1 more source

Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

, 2018
A new polymorphic form of diaquaiminodiacetatonickel(ii) is structurally characterized by a detailed analysis of Hirshfeld surface and further analysed by DFT and QTAIM calculations.
Antonio Frontera, Saikat Kumar Seth, Antonio Bauzá   +2 more
core   +1 more source

Gas Adsorption‐Driven Electronic Modulation in WO3@Cu3(HHTP)2 Heterostructure: Mechanistic Origin of Selective Drift Resistance Room‐Temperature Formaldehyde Sensing

Small, EarlyView.
A WO3@Cu3(HHTP)2 heterostructure is engineered to achieve ultra‐sensitive, drift‐resistant formaldehyde detection at room temperature. Interfacial orbital hybridization and defect modulation enable adsorption‐driven electronic tuning, resulting in ppb‐level detection, rapid response, and high selectivity.
Mohammad Jamir Ahemad, Eunyoung Lee, Chanyoung Kim, Tae‐Wook Kim, Seoung‐Ki Lee, Sang Hyun Lee, Jae‐Hyun Lee, Byung Joon Moon, Sukang Bae   +8 more
wiley   +1 more source