Results 51 to 60 of about 1,206,495 (293)

(Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an ...
See Mun Lee, Kong Mun Lo, Sang Loon Tan, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]

, 2015
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki, Meyer, Jörg, Reuter, Karsten, Rittmeyer, Simon P.   +3 more
core   +4 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, Mujeeb-Ur-Rehman, J. Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +5 more
openaire   +3 more sources

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

Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C20H23NO2, was obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl2(PPh3)2 as a catalyst. The compound crystallizes in the monoclinic space group P21/c. The fused-ring system is not planar
Dong Cheng, Xinlei Gao, Jiating Huang, Xiang-Zhen Meng   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-hy-droxy-penta-nehydrazide. [PDF]

Acta Crystallogr E Crystallogr Commun
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Justen GA, Carneiro Neto JS, Sousa Santana F, Leiriane Batistel Ribas M, Gomes da Silva de Paula F, Dario PP, Gonçalves Montes D'Oca M.   +6 more
europepmc   +4 more sources

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, Milen Dimov, Krasimira Dobreva, Albena Stoyanova   +3 more
openalex   +2 more sources

2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title dithiocarbazate ester, C16H16N2O2S2, comprises two almost planar residues, i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°.
Enis Nadia Md Yusof, Mukesh M. Jotani, Edward R. T. Tiekink, Thahira B. S. A. Ravoof   +3 more
doaj   +1 more source

Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence [PDF]

, 2013
Fluorite CeO2 doped with group IV elements is studied within the density functional theory (DFT) and DFT + U framework. Concentration-dependent formation energies are calculated for Ce(1-x)Z(x)O(2) (Z = C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with 0
Bultinck, Patrick, Cottenier, Stefaan, Van Driessche, Isabel, Van Speybroeck, Veronique, Vanpoucke, Danny   +4 more
core   +3 more sources

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C11H8N4OS, crystallizes with two independent molecules in the asymmetric unit. In the crystal, the N—H...N and C—H...N hydrogen bonds connect the molecules, generating double layers parallel to the (001) plane.
Evgeniya V. Nikitina, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sergey K. Petkevich, Ekaterina A. Akishina, Victor N. Khrustalev, Sixberth Mlowe   +6 more
doaj   +1 more source