X-ray crystal structure, Hirshfeld surface analysis and DFT study on symmetrical trans-1,2-diformyldiimide: An unusual One-pot condensation of formic acid and hydrazine hydrate mediated by metal(II) nitrate hexahydrates

2019 ◽  
Vol 22 ◽  
pp. 100239
Author(s):  
R. Pradeep ◽  
K. Naresh ◽  
T.M. Ahamed Hussain ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Formic Acid ◽  
Hydrazine Hydrate ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
One Pot ◽  
X Ray ◽  
One Pot Condensation

X-ray crystal structure, Hirshfeld surface analysis and DFT study of some cis-5‑hydroxy‑2-phosphono-2,5-dihydrofurans

2018 ◽  
Vol 17-18 ◽  
pp. 95-110
Author(s):  
Marwa Hermi ◽  
Sarra Soudani ◽  
Werner Kaminsky ◽  
Cherif Ben Nasr ◽  
Soufiane Touil
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dft Study ◽  
Hirshfeld Surface Analysis ◽  
X Ray

scholarly journals An Unexpected Trinuclear Cobalt(II) Complex Based on a Half-Salamo-Like Ligand: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Antimicrobial and Fluorescent Properties

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 408 ◽  
Author(s):  
Ruo-Yan Li ◽  
Xiao-Xin An ◽  
Juan-Li Wu ◽  
You-Peng Zhang ◽  
Wen-Kui Dong
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Antimicrobial Activities ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Fluorescent Properties ◽  
X Ray ◽  
X Ray Crystallography ◽  
Elemental Analyses

An unexpected trinuclear Co(II) complex, [Co3(L2)2(μ-OAc)2(CH3OH)2]·2CH3OH (H2L2 = 4,4′-dibromo-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol) constructed from a half-Salamo-based ligand (HL1 = 2-[O-(1-ethyloxyamide)]oxime-4-bromophenol) and Co(OAc)2·4H2O, has been synthesized and characterized by elemental analyses, infrared spectra (IR), UV-Vis spectra, X-ray crystallography and Hirshfeld surface analysis. The Co(II) complex contains three Co(II) atoms, two completely deprotonated (L2)2− units, two bridged acetate molecules, two coordinated methanol molecules and two crystalline methanol molecules, and finally, a three-dimensional supramolecular structure with infinite extension was formed. Interestingly, during the formation of the Co(II) complex, the ligand changed from half-Salamo-like to a symmetrical single Salamo-like ligand due to the bonding interactions of the molecules. In addition, the antimicrobial activities of HL1 and its Co(II) complex were also investigated.

scholarly journals Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of trans-3,7,9,9-tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine

2021 ◽  
Vol 77 (3) ◽  
pp. 226-232
Author(s):  
Mauricio Acelas ◽  
Analio Dugarte-Dugarte ◽  
Arnold R. Romero Bohórquez ◽  
José Antonio Henao ◽  
José Miguel Delgado ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Total Surface Energy ◽  
X Ray ◽  
Compound C ◽  
Povarov Reaction ◽  
Single Crystal Study ◽  
Total Interaction

The title heterocyclic compound, C20H27N, has been prepared in good yield (72%) via a BiCl3-catalyzed cationic Povarov reaction between N-propargyl-4-methylaniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of molecules connected by C—H...π contacts to produce chains, which pack in a sandwich–herringbone fashion along the b-axis direction. Hirshfeld surface analysis indicates that H...H interactions dominate by contributing 79.1% to the total surface. Energy frameworks and DFT calculations indicate a major contribution of dispersive forces to the total interaction energy.

scholarly journals Crystal structure and Hirshfeld surface analysis of the elusive trichlorobis(diethyl ether)oxomolybdenum(V)

2020 ◽  
Vol 76 (10) ◽  
pp. 947-951
Author(s):  
Thomas E. Shaw ◽  
Pierre LeMagueres ◽  
Alfred P. Sattelberger ◽  
Titel Jurca
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Surface Analysis ◽  
Diethyl Ether ◽  
Surface Characteristics ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Shortest Distance

First reported in 1930, MoCl3O(Et2O)2 is a by-product of the reductive synthesis of MoCl4(OEt2)2 from MoCl5. We report herein the X-ray crystal structure and Hirshfeld surface characteristics of mer-MoCl3O(Et2O)2, or [MoCl3O(C4H10O)2]. The compound crystallizes in the orthorhombic space group P212121. The molybdenyl (Mo=O) bond length is 1.694 (3) Å and the cis- and trans-Mo—O distances are 2.157 (3) and 2.304 (3) Å, respectively. Intermolecular Mo=O...H bonding is present in the lattice, with the shortest distance being 2.572 Å.

Sign in / Sign up

Export Citation Format

Share Document