scholarly journals Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone

2021 ◽  
Vol 12 (4) ◽  
pp. 394-400
Author(s):  
Goutam Kumar Patra ◽  
Amit Kumar Manna ◽  
Dinesh De
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Room Temperature ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Theoretical Studies ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray

The synthesis, characterization, and theoretical studies of a novel hydrazine, N,N’-bis-(3-quinolylmethylene)diphenylethanedione dihydrazone (1) has been reported. The molecular structure has been characterized by room-temperature single-crystal X-ray diffraction which reveals that two quinoline moieties are disposed nearly perpendicularly around the central C-C bond giving a ‘L’ shape of the molecule. This particular geometry gives rise to the hydrogen-bonded supramolecular rectangle of two self-complementary molecules. These supramolecular units are further assembled by π-π interaction. The Hirshfeld surface analysis of compound 1 shows that C···C, C···H, H···H, and N···H interactions of 13.1, 9.9, 52.3, and 7.4%, respectively, which exposed that the main intermolecular interactions were H···H intermolecular interactions. Crystal data for C34H24N6: Triclinic, space group P-1 (no. 2), a = 10.885(3) Å, b = 11.134(3) Å, c = 12.870(3) Å, α = 90.122(6)°, β = 114.141(6)°, γ = 110.277(5)°, V = 1316.1(6) Å3, Z = 2, T = 100(2) K, μ(MoKα) = 0.080 mm-1, Dcalc = 1.304 g/cm3, 7309 reflections measured (3.518° ≤ 2Θ ≤ 39.276°), 2318 unique (Rint = 0.0527, Rsigma = 0.0565) which were used in all calculations. The final R1 was 0.0416 (I > 2σ(I)) and wR2 was 0.1074 (all data).

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.

Weak hydrogen and dihydrogen bonds instead of strong N–H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7638-7648 ◽  
Author(s):  
Magdalena Owczarek ◽  
Irena Majerz ◽  
Ryszard Jakubas
Keyword(s):  
Single Crystal ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Calculations ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
Surface Studies ◽  
X Ray ◽  
Dihydrogen Bonds

Experimental (single-crystal X-ray diffraction) and theoretical (AIM, DFT, NBO, Hirshfeld surface) studies have been performed to elucidate intermolecular interactions of anhydrous C8H16N4O2 and its monohydrated analog.

scholarly journals 4-[(Benzylamino)carbonyl]-1-methylpyridinium halogenide salts: X-ray diffraction study and Hirshfeld surface analysis

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Svitlana V. Shishkina ◽  
Anna M. Shaposhnik ◽  
Vyacheslav M. Baumer ◽  
Vitalii V. Rudiuk ◽  
Igor A. Levandovskiy
Keyword(s):  
Hydrogen Bond ◽  
Diffraction Study ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Different Types

Two salts of 4-[(benzylamino)carbonyl]-1-methylpyridinium (Am) with chloride (C14H15N2O+·Cl−) and bromide (C14H15N2O+·Br−) anions were studied and compared with the iodide salt. AmCl crystallizes in the centrosymmetric space group P21/n while AmBr and AmI form crystals in the Sohncke space group P212121. Crystals of AmBr are isostructural to those of AmI. The cation and anion are bound by an N–H...Hal hydrogen bond. Hirshfeld surface analysis was used to compare different types of intermolecular interactions in the three structures under study.

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 Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations

2020 ◽  
Vol 44 (45) ◽  
pp. 19541-19554
Author(s):  
Aamer Saeed ◽  
Asma Khurshid ◽  
Ulrich Flörke ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Complex Network ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray ◽  
Computational Data

Based on experimental and computational data, a complex network of intermolecular interactions has been rationalized for antipyrine compounds.

Structural elucidation and study of intermolecular interactions in meso-tetratolylporphyrins

2016 ◽  
Vol 20 (07) ◽  
pp. 833-842
Author(s):  
Rahul Soman ◽  
Subramaniam Sujatha ◽  
Chellaiah Arunkumar
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Crystal Structure Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axial Position ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Porphyrin Core

Synthesis and crystal structure analysis of meso-tetratolylporphyrins, 1–5 combined with computational Hirshfeld surface analysis were investigated. The crystal packing of porphyrins 1, 3 and 4 are arranged in an “orthogonal fashion” whereas 2 and 5 are in a “slip-stack or off-set fashion” through various intermolecular interactions. Compound 2 exhibits saddle geometry whereas 5 showed a domed geometry as evident from the single crystal X-ray diffraction studies. The enhancement of non-planarity in 2 is probably due to the presence of numerous intermolecular interactions caused by the presence of trifluoroacetate anions on both faces of the porphyrin in addition to the bulky bromine groups at the [Formula: see text]-pyrrole positions. In 5, the non-planarity is merely due to the metal coordination at the porphyrin core as pentacoordinated Mn[Formula: see text] center with a chloro ligand in the axial position. Hirshfeld surface analysis was performed in order to analyze the various intermolecular interactions present in these porphyrins and the result was discussed.

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