scholarly journals Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Anbarasan Radhakrishnan ◽  
Anna Lakshmi Muppudathi ◽  
Kalyana Sundar Jeyaperumal
Keyword(s):  
Surface Analysis ◽  
Grown Crystal ◽  
Visible Region ◽  
Hirshfeld Surface ◽  
Intramolecular Interactions ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Cutoff Wavelength ◽  
X Ray Diffraction ◽  
X Ray

Abstract Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters of the grown crystal were verified through single crystal X-ray diffraction. Besides, the crystallinity of the material was analyzed with powder X-ray diffraction. The fingerprint of functional groups of this material was analyzed by FT-IR technique. The UV transparency cutoff wavelength of GSC was found to be 240 nm and the crystal exhibited 80 % transmission in the entire visible region. All intermolecular and intramolecular interactions of the grown crystal were interpreted by Hirshfeld surface analysis, and the strength of the interactions was graphically illustrated by fingerprint graphs. The intramolecular charge transfers of the crystal were assessed through frontier molecular orbital analysis.

Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marissa K. Melvin ◽  
Brian W. Skelton ◽  
Paul K. Eggers ◽  
Colin L. Raston
Keyword(s):  
Transition Metal ◽  
Surface Analysis ◽  
Coordination Complexes ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Metal Coordination ◽  
Metal Carboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

scholarly journals Synthesis, Single Crystal X-Ray Structure, Hirshfeld Surface Analysis, DFT Computations, Docking Studies on Aurora Kinases and an Anticancer Property of 3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxy-4H-chromen-4-one

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 413 ◽  
Author(s):  
Seunghyun Ahn ◽  
Jiha Sung ◽  
Ji Hye Lee ◽  
Miri Yoo ◽  
Yoongho Lim ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Surface Analysis ◽  
Active Sites ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Monoclinic Space Group ◽  
Term Survival ◽  
X Ray ◽  
Anti Cancer

The isoflavone compound 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxy-4H-chromen-4-one (6) was prepared and structurally characterized using NMR, mass spectrum and X-ray crystallography. Compound 6, C18H14O5, was crystallized in the monoclinic space group P21/n with the cell parameters; a = 7.1869(4) Å, b = 10.2764(6) Å, c = 19.6771(10) Å, β = 99.442(2)°, V = 1433.57(14) Å3, Z = 4. In the title compound, the chromenone ring system is slightly twisted from planarity and the dihedral angle formed between the plane of the chromenone ring and benzene ring is 47.75°. Several intermolecular hydrogen bonds make the crystal stabilized in the three-dimensional structure, which was confirmed by Hirshfeld surface analysis. Density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level were carried out and the calculated geometric parameters were compared with the experimental results. A frontier molecular orbital calculation was performed to reveal that the energy values of highest occupied molecular orbital (HOMO) and lowest un-occupied molecular orbital (LUMO) were −5.8223 eV and −1.8447 eV, and the HOMO–LUMO energy gap was 3.9783 eV. A clonogenic long-term survival assay of compound 6 against HCT116 human colon cancer cells showed an anti-cancer ability, with GI50 value of 24.9 μM. Docking experiments within the active sites of aurora kinase A and B were carried out to explain the anti-cancer property of compound 6.

scholarly journals N-tert-Butyl-2-{2-[2-(4-chlorophenyl)-4-hydroxy-1-(5-methylisoxazol-3-yl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]-N-(4-methoxyphenyl)acetamido}-2-(4-methoxyphenyl)acetamide methanol monosolvate: single-crystal X-ray diffraction study and Hirshfeld surface analysis

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Mariia O. Shyshkina ◽  
Yana I. Sakhno ◽  
Oleksandr V. Radchenko ◽  
Svitlana V. Shishkina ◽  
Sergey M. Desenko ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Compound C ◽  
Different Types ◽  
Natural Peptide

The title compound, C36H37ClN4O7·CH3OH, which crystallizes as a methanol solvate, may possess biological activity, which is inherent for a natural peptide or protein. In the crystal, molecules of the title compound form hydrogen-bonded tetramers with the solvate molecules acting as bridges as a result of the O—H...O and N—H...O intermolecular hydrogen bonds. Hirshfeld surface analysis was used to study the different types of intermolecular interactions whose contributions are: H...H = 53.8%, O...H/H...O = 19.0%, C...H/H...C = 14.8%, Cl...H/H...Cl = 5.3%, N...H/H...N = 3.2%.

scholarly journals Single crystal X-ray diffraction, Hirshfeld surface analysis and DFT studies of Bis(L-Serinium) oxalate dihydrate (BLSOD)

2021 ◽  
Vol 2070 (1) ◽  
pp. 012099
Author(s):  
S Ilakkiyaselvi ◽  
A Sinthiya
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nlo Property ◽  
Oxalate Dihydrate

Abstract Bis(L-serinium) oxalate dihydrate (BLSOD) crystals synthesized and structure derived from single crystal x-ray diffraction analysis and compared with early reported BLSOD. Compared to the reported structure the present structure has two new C-H…O hydrogen bonding. The hydrogen bonding interactions of O•••H (69.6%), H•••H (24%), C•••H (2.7%), C•••O (1.6%) and 0•••0 (2.1%), are derived from the Hirshfeld surface analysis. The grown crystals characterized by Fourier Transform Infrared (FTIR) and Ultraviolet (UV) spectrum. The optimized structure, HOMO-LUMO, NBO and NLO properties of BLSOD were calculated and compared with early reported BLSOD structure using B3LYP method with 6-31G basis set as provided with Gaussian 5.0 software. The DFT theoretical calculation indicates the new change in the bonding interaction improved the NLO property compared to early reported structure of BLSOD. This may be due to the change in the molecular orientation.

scholarly journals A redetermination of the structure and Hirshfeld surface analysis of poly[diaquadi-μ-hydroxido-tetrakis(μ-nicotinato N-oxide)tricopper(II)]

2021 ◽  
Vol 77 (3) ◽  
pp. 309-313
Author(s):  
Masoud Mirzaei ◽  
Maryam Bazargan ◽  
Pouria Ebtehaj ◽  
Joel T. Mague
Keyword(s):  
Low Temperature ◽  
Dicarboxylic Acid ◽  
Surface Analysis ◽  
Room Temperature ◽  
Temperature Data ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Naoh Solution

The product obtained from the reaction of pyridine-2,3-dicarboxylic acid and hydrated copper(II) chloride in hot aqueous NaOH solution was determined by low temperature X-ray diffraction to be [Cu3(C6H4NO3)4(OH)2(H2O)2] n or [Cu3(μ-OH)2(μ-nicNO)4(H2O)2] n (nicNO is pyridine-3-carboxylate N-oxide), a structure obtained from room temperature data and reported previously. The present determination is improved in quality and treatment of the H atoms. A Hirshfeld surface analysis of the intermolecular interactions is presented.

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