Structural elucidation and contribution of intermolecular interactions in O-hydroxy acyl aromatics: Insights from X-ray and Hirshfeld surface analysis

2014 ◽  
Vol 1064 ◽  
pp. 70-75 ◽  
Author(s):  
Saikat Kumar Seth
Keyword(s):  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Structural Elucidation ◽  
Hirshfeld Surface Analysis ◽  
X Ray

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.

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 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 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.

scholarly journals Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23891-23902 ◽  
Author(s):  
Alejandro Di Santo ◽  
Hiram Pérez ◽  
Gustavo A. Echeverría ◽  
Oscar E. Piro ◽  
Rodrigo A. Iglesias ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Coordination Compounds ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Luminescence Properties ◽  
X Ray ◽  
Imidazole Derivatives ◽  
Weak Intermolecular Interactions

We report the synthesis, spectroscopy and X-ray crystal structures of four Cd(ii) and Zn(ii) coordination compounds with imidazole derivatives and thiocyanate as co-ligands.

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