Results 51 to 60 of about 6,498 (218)
Crystals, 2019 The one-pot fashion of three multi-component reaction provides the desired hydroacridinone-based hydrazino-s-triazine scaffold 4. Compound 4 was crystallized in an orthorhombic crystal system and Pbca space group with a = 11.6271(2) Å, b = 18.2018(4)
Assem Barakat +6 more
doaj +1 more source
Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes [PDF]
, 2017 Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment.
Ayers, Paul W +5 more
core +2 more sources
Crystal structure and Hirshfeld surface analysis of pulcherrin J
Acta Crystallographica Section E Crystallographic Communications, 2017 The title compound, C29H36O4[systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally importantCaesalpinia pulcherrima(L.). The crystal structure of pulcherrin J shows
K. Osahon Ogbeide +5 more
openaire +3 more sources
Angewandte Chemie, EarlyView.By installing an amino‐based molecular gate at a specific site within a robust zinc‐adenine framework, temperature‐tunable inversion of C2H6/C2H4 selectivity is achieved, enabling single‐step on‐stream production of polymer‐grade ethylene. ABSTRACT Ethane‐selective sorbents can enable single‐step purification of ethylene but remain elusive to date.
Shao‐Min Wang +7 more
wiley +2 more sources
Acta Crystallographica Section E: Crystallographic CommunicationsThe title compound, C15H19N5OS, crystallizes in the monoclinic crystal system, space group P21/c. The molecule adopts a non-planar geometry. A significant feature of the structure is the puckered six-membered morpholine ring, which adopts a chair ...
Syed Nizamuddin +5 more
doaj +1 more source
Crystal Structure and Intermolecular Energy for Some Nandrolone Esters
Molecules, 2023 Nandrolone (Estr-4-en-17β-ol-3-one) is a derivative of testosterone and a naturally occurring anabolic–androgenic agent which belongs to the steroid group.
Liviu Mare +5 more
doaj +1 more source
Electronic properties of silica nanowires
, 2006 Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated.
Chelikowsky J R +8 more
core +2 more sources
PyCDFT: A Python package for constrained density functional theory
, 2020 We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field ...
Cheng, Man-Hin +5 more
core +1 more source
Site selectivity of halogen oxygen bonding in 5- and 6-haloderivatives of uracil [PDF]
, 2019 Seven 5-and 6-halogenated derivatives of uracil or 1-methyluracil (halogen = Cl, Br, I) were studied by single crystal X-ray diffraction. In contrast with pure 5-halouracils, where the presence of N-H…O and C-H…O hydrogen bonds prevents the formation ...
Portalone, Gustavo
core +1 more source
Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]
Journal of Chemical Research, 2019 The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova +3 more
openaire +1 more source