Results 161 to 170 of about 1,164,097 (304)

Combined X‐Ray Emission Spectroscopy at Phosphorus and Nickel: Detecting Subtle Changes in Catalyst Electronic Structure at High Resolution

Small, EarlyView.
Phosphorus valence‐to‐core X‐ray emission spectroscopy (VtC XES) is introduced as a highly sensitive, spin‐ and metal‐agnostic probe of valence electronic structure in bisphosphine catalysts. Calculations with density functional theory (DFT) accurately reproduce difference spectra of similar species and provide structure‐spectrum relationships ...
Zachary Mathe, Serena DeBeer
wiley   +1 more source

Organic room temperature phosphorescence co‐crystal with reversible acid/base stimulus response

Smart Molecules, EarlyView.
This work designed and prepared two stimulus—responsive room temperature phosphorescent co‐crystals named 4,4′‐bipyridine‐1,4‐diiodotetrafluorobenzene (44BD‐DITF) and 44BD‐tetrafluorobenzoic acid (TFBA) with 44BD as the main body and two organic aromatic small molecules DITF and TFBA as the guest.
Chenchen Zhang, Xingjia Jiang, Can Wang, Zhaoyang Liu, Bin Xu, Wenjing Tian   +5 more
wiley   +1 more source

[μ₂-trans-1,2-Bis(pyridin-4-yl)ethene-κ²N:N′]bis{[1,2-bis(pyridin-4-yl)ethene-κN]bis[N-(2-hydroxyethyl)-N-isopropyldithiocarbamato-κ²S,S′]cadmium} acetonitrile tetrasolvate: crystal structure and Hirshfeld surface analysis [PDF]

, 2016
Mukesh M. Jotani, Pavel Poplaukhin, Hadi D. Arman, Edward R. T. Tiekink   +3 more
openalex   +1 more source

Anisotropic Dynamic Disorder of π‐Stacking and Static Disorder in Organic Electron Transporting Materials with Isomorphic Crystal Structures

Small Structures, EarlyView.
A series of organic electron‐transporting materials having an isomorphic crystal structure with brickwork‐type assemblies consisting of pure face‐to‐face π–π stacking but different π–π stacking distances exhibited strong anisotropic phonon vibrations in two distinct THz frequency ranges.
Chae‐Won Lee, Uros Puc, Jeong Hyeon Lee, Na Young Cho, Jong Bum Lee, Yun‐Sang Lee, Jin Chul Kim, Woojin Yoon, Hoseop Yun, Seokhoon Jang, Youngu Lee, Jong H. Kim, Sang Kyu Kwak, Mojca Jazbinsek, O‐Pil Kwon   +14 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate [PDF]

, 2016
P. Kathiravan, T. Balakrishnan, Perumal Venkatesan, K. Ramamurthi, M. Judith Percino, Subbiah Thamotharan   +5 more
openalex   +1 more source

Power of the Many‐Body Force: Magnitudes and Angles of Atomic Van der Waals Dispersion Forces in Extended Molecular Systems

Small Structures, EarlyView.
Many‐body dispersion (MBD) forces are stronger, longer‐ranged, and more accurate than pairwise van der Waals (vdW) models. By comparing polyethylene melts, benzene solutions, and fullerenes, it is shown that a slower‐decay corrected pairwise scheme can recover MBD magnitudes.
Raul Ian Sosa, Mario Galante, Alexandre Tkatchenko   +2 more
wiley   +1 more source

Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals

International Journal of Organic Chemistry, 2023
Shintaro Suda, A. Tateno, Daisuke Nakane, T. Akitsu   +3 more
semanticscholar   +1 more source

Ferrocene‐Based Ozonide: [CpFeCpCH2NMe3]O3·1.47 NH3, Synthesis and Crystal Structure Analysis

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
The metallocene‐based ozonide [CpFeCpCH2NMe3]O3·1.47 NH3 was synthesized via cation exchange in liquid ammonia and structurally characterized by single‐crystal X‐ray diffraction. The presence of the ozonide anion and the ferrocene‐derived cation was further confirmed by infrared spectroscopy and quantum chemical calculations.
Jonas R. Schmid, Oliver R. H. Rennefeld, Anja Wiesner, Martin Jansen, Sebastian Riedel   +4 more
wiley   +1 more source

Supramolecular architectures in luminescent Zn(II) and Cd(II) complexes containing imidazole derivatives: Crystal structures, vibrational and thermal properties, Hirshfeld surface analysis and electrostatic potentials [PDF]

, 2017
Alejandro Di Santo, Gustavo A. Echeverría, Oscar E. Piro, Hiram Pérez, A. Ben Altabef, Diego M. Gil   +5 more
openalex   +1 more source

Crystal Structure and Hirshfeld Surface Analysis of Hexakis(acetoxymethyl)benzene

Molbank
Representatives of the hexasubstituted benzene derivatives, also known as hexa-hosts, have been the subject of extensive studies in solution and in the solid state, including the investigation of their ability to act as artificial receptors for various substrates, as well as detailed conformational analyses. In this paper, we describe the X-ray crystal
Manuel Stapf, Wilhelm Seichter, Monika Mazik   +2 more
openaire   +2 more sources