Antimicrobial activities of self-assembled copper(ii), nickel(ii), and cobalt(iii) complexes combined with crystallographic, spectroscopic, DFT calculations and Hirshfeld surfaces analyses

2019 ◽  
Vol 43 (31) ◽  
pp. 12417-12430 ◽  
Author(s):  
Lan-Qin Chai ◽  
Ling Zhou ◽  
Hong-Bin Zhang ◽  
Kuan-Hao Mao ◽  
Hong-Song Zhang
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Antimicrobial Activities ◽  
Hirshfeld Surface ◽  
Metal Salts ◽  
Spectroscopic Methods ◽  
Dft Studies ◽  
X Ray ◽  
X Ray Crystallography ◽  
Hirshfeld Surfaces

Three 2-D and 3-D Cu(ii), Ni(ii), and Co(iii) complexes were obtained by reaction of HL1 with different metal salts. The complexes were characterized by single-crystal X-ray crystallography and spectroscopic methods, as well as Hirshfeld surface analysis and DFT studies.

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.

Anagostic Interactions in Alkyl-Fluorenyl-Substituted N‐Heterocyclic Carbene Complexes of Palladium(II)

2020 ◽  
Vol 73 (6) ◽  
pp. 579
Author(s):  
Hamzé Almallah ◽  
Eric Brenner ◽  
Dominique Matt ◽  
Mohamad Jahjah ◽  
Akram Hijazi ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Spectroscopic Methods ◽  
Palladium Atom ◽  
Ring Plane ◽  
Carbene Complexes ◽  
X Ray ◽  
Methylene Groups ◽  
Coordination Plane

Two imidazolylidene (Im) complexes of the general formula trans-[PdX2(Im)(pyridine)] (X=Cl (2), Br (3)), in which the N-heterocyclic carbene ligand has one of its nitrogen atoms substituted by a bulky 9-propyl-9-fluorenyl group (PrF), have been prepared and fully characterised by spectroscopic methods and single-crystal X-ray structure analyses. In the solid state, the Im ring plane and the coordination plane of each complex are nearly orthogonal, thereby minimising the steric interactions between the N-substituents and the halide atoms. In both structures two methylenic C–H bonds sit near the dz2 axis point to the palladium atom, resulting in CH⋯Pd separations of 2.58/2.95Å in 2 and 2.74/2.74Å in 3. NMR measurements and DFT calculations indicate that these methylene groups are involved in anagostic CH⋯M interactions but not in significant H⋯X bonding.

Structurally characterized homo-trinuclear ZnII and hetero-pentanuclear [ZnII4LnIII] complexes constructed from an octadentate bis(Salamo)-based ligand: Hirshfeld surfaces, fluorescence and catalytic properties

2019 ◽  
Vol 43 (11) ◽  
pp. 4605-4619 ◽  
Author(s):  
Xiao-Yan Li ◽  
Quan-Peng Kang ◽  
Chang Liu ◽  
Yang Zhang ◽  
Wen-Kui Dong
Keyword(s):  
Catalytic Properties ◽  
Hirshfeld Surface ◽  
Fluorescence Properties ◽  
X Ray ◽  
Catalytic Activities ◽  
X Ray Crystallography ◽  
Hirshfeld Surfaces ◽  
Vis Spectroscopy ◽  
Elemental Analyses ◽  
Ft Ir

One 3d and five 3d-4f complexes were synthesized. Complexes 1–6 were characterized via elemental analyses, FT-IR, UV-Vis spectroscopy and X-ray crystallography, and their fluorescence properties, catalytic activities and Hirshfeld surface analyses were studied.

Synthesis and molecular structures of N,N-dialkyl-4-nitrosoaniline adducts of formally d6 metalloporphyrins of ruthenium and cobalt

2001 ◽  
Vol 05 (09) ◽  
pp. 702-707 ◽  
Author(s):  
LI CHEN ◽  
JESSE B. FOX ◽  
GEUN-BAE YI ◽  
MASOOD A. KHAN ◽  
GEORGE B. RICHTER-ADDO
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Molecular Structures ◽  
Spectroscopic Methods ◽  
X Ray ◽  
X Ray Crystallography ◽  
High Yields ◽  
Solid State Structures

Para-aminosubstituted nitrosoarenes react with Ru ( CO )( OEP ) or [ Co ( TPP )( THF )2] SbF 6 (OEP2- = 2,3,7,8,12,13,17,18-octaethylporphyrinato dianion, TPP2- = 5,10,15,20-tetraphenylporphyrinato dianion) to generate Ru ( OEP )( ONC 6 H 4 NMe 2)2 and [ Co ( TPP )( ONC 6 H 4 NR 2)2] SbF 6 ( R = Me , Et ), respectively, in fair to high yields. These N -bound nitrosoarene complexes have been characterized by spectroscopic methods. The complexes Ru ( OEP )( ONC 6 H 4 NMe 2)2 and [ Co ( TPP )( ONC 6 H 4 NMe 2)2] ClO 4 have also been characterized by single-crystal X-ray crystallography. Their structures represent the first reported solid-state structures of Ru and Co porphyrins containing C-nitroso ligands.

scholarly journals Effect of OH substitution in 3-benzylchroman-4-ones: crystallographic, CSD, DFT, FTIR, Hirshfeld surface, and energy framework analysis

RSC Advances ◽  
2021 ◽  
Vol 11 (33) ◽  
pp. 20123-20136
Author(s):  
Abdul Ajees Abdul Salam ◽  
Shilpa T. ◽  
Madan Kumar S. ◽  
Aseefhali Bankapur ◽  
Rajeev K. Sinha ◽  
...  
Keyword(s):  
Single Crystal ◽  
Hirshfeld Surface ◽  
Framework Analysis ◽  
X Ray ◽  
X Ray Crystallography ◽  
Induced Crystallization

Laser-induced crystallization, single crystal X-ray crystallography, CSD, DFT, FTIR, Hirshfeld surface, and energy frameworks analysis of two new 3-benzylchroman-4-one structures.

Thioether linked meso functionalized BODIPY DYEmer

2021 ◽  
pp. A-H
Author(s):  
Bhausaheb Dhokale ◽  
Indresh Singh Yadav ◽  
Shaikh M. Mobin ◽  
Rajneesh Misra
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Room Temperature ◽  
Structural Parameters ◽  
Time Dependent ◽  
Lumo Energy ◽  
X Ray ◽  
X Ray Crystallography ◽  
Td Dft ◽  
Meso Position

Thioether linked meso BODIPY DYEmer 3 was synthesized by two different routes. The reaction of dipyrrothioketone 1 and 8-chloro BODIPY 2 in the presence of triethylamine followed by complexation with [Formula: see text] resulted in thioether linked meso functionalized BODIPY DYEmer 3. Using another route, the reaction of 8-chloro BODIPY 2 with sodium hydrosulphide (NaSH) at room temperature resulted in the thioether linked meso BODIPY DYEmer 3. The DYEmer 3 was characterized by 1H, [Formula: see text]C, [Formula: see text]B, [Formula: see text]F NMR, HRMS, and single crystal X-ray crystallography. The properties of DYEmer 3 was compared with the previously reported thioether linked [Formula: see text] and [Formula: see text] BODIPY DYEmers 4 and 5. The structural parameters indicating the intramolecular arrangements of two BODIPY units of DYEmer were compared and corelated with the observed properties. The time-dependent DFT (TD-DFT) calculations suggested that the thioether group at meso position of BODIPY 3 stabilizes the LUMO energy than 8-chloro BODIPY 2. Compared to 8-chloro BODIPY 2 the HOMO-1 of DYEmer 3 is destabilized whereas the LUMO+1 is stabilized.

Synthesis, spectroscopic and single crystal X-ray studies on three new mononuclear Ni(II) pincer type complexes: DFT calculations and their antimicrobial activities

2017 ◽  
Vol 1141 ◽  
pp. 428-435 ◽  
Author(s):  
Samaresh Layek ◽  
Bhumika Agrahari ◽  
Abhrajyoti Tarafdar ◽  
Chanda Kumari ◽  
Anuradha ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Antimicrobial Activities ◽  
X Ray
Sign in / Sign up

Export Citation Format

Share Document