Establishing electron diffraction in chemical crystallography
T Gruene, JJ Holstein, GH Clever… - Nature Reviews Chemistry, 2021 - nature.com
The emerging field of 3D electron diffraction (3D ED) opens new opportunities for structure
determination from sub-micrometre-sized crystals. Although the foundations of this …
determination from sub-micrometre-sized crystals. Although the foundations of this …
Diberyllocene, a stable compound of Be (I) with a Be–Be bond
JT Boronski, AE Crumpton, LL Wales, S Aldridge - Science, 2023 - science.org
The complex diberyllocene, CpBeBeCp (Cp, cyclopentadienyl anion), has been the subject
of numerous chemical investigations over the past five decades yet has eluded experimental …
of numerous chemical investigations over the past five decades yet has eluded experimental …
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review
ML Davidson, S Grabowsky… - … Section B: Structural …, 2022 - journals.iucr.org
The X-ray constrained wavefunction (XCW) procedure for obtaining an experimentally
reconstructed wavefunction from X-ray diffraction data is reviewed. The two-center …
reconstructed wavefunction from X-ray diffraction data is reviewed. The two-center …
[HTML][HTML] 1, 4, 9, 9-tetramethyloctahydro-4, 7-(epoxymethano) azulen-5 (1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and …
Y El Bakri, SK Mohamed, K Saravanan… - Journal of King Saud …, 2023 - Elsevier
In the present work, we describe the extraction of a natural product namely 1, 4, 9, 9-
tetramethyloctahydro-4, 7-(epoxymethano) azulen-5 (1H)-one, and its structure was …
tetramethyloctahydro-4, 7-(epoxymethano) azulen-5 (1H)-one, and its structure was …
[HTML][HTML] Self-assembly of new cobalt complexes based on [Co (SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations
A Ferchichi, J Makhlouf, Y El Bakri, K Saravanan… - Scientific Reports, 2022 - nature.com
The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,
4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅ 6H2O and thiocyanate ion …
4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅ 6H2O and thiocyanate ion …
Hirshfeld Atom Refinement of Metal–Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals
M Woińska, S Pawlędzio… - The Journal of …, 2023 - ACS Publications
Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-
temperature superconductors. Our recently published study of five crystal structures of …
temperature superconductors. Our recently published study of five crystal structures of …
[HTML][HTML] Isolation, bonding and reactivity of a monomeric stibine oxide
In contrast to phosphine oxides and arsine oxides, which are common and exist as stable
monomeric species featuring the corresponding pnictoryl functional group (Pn= O/Pn+–O−; …
monomeric species featuring the corresponding pnictoryl functional group (Pn= O/Pn+–O−; …
Exploration of isoxazole analogs: Synthesis, COX inhibition, anticancer screening, 3D multicellular tumor spheroids, and molecular modeling
In this study, a new series of Isoxazole-carboxamide derivatives were synthesized and
characterized via HRMS, 1 H-, 13 C APT-NMR, and MicroED. The findings revealed that …
characterized via HRMS, 1 H-, 13 C APT-NMR, and MicroED. The findings revealed that …
Variation in pnictogen–oxygen bonding unlocks greatly enhanced Brønsted basicity for the monomeric stibine oxide
Phosphine oxides and arsine oxides feature highly polarized pnictoryl groups (Pn+–O−/Pn=
O; Pn= P, As) and react as Brønsted bases through O-centered lone pairs. We recently …
O; Pn= P, As) and react as Brønsted bases through O-centered lone pairs. We recently …
Climbing Jacob's Ladder of structural refinement: Introduction of a localized molecular orbital-based embedding for accurate X-ray determinations of hydrogen atom …
The positions of hydrogen atoms in molecules are fundamental in many aspects of
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …
chemistry. Nevertheless, most molecular structures are obtained from refinements of X-ray …