Strength analysis of noncovalent interactions between lignite and direct liquefaction solvents: A joint study of DFT calculations and swelling ratio determination

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

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DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Journal of Chemistry ◽

10.1155/2021/6674261 ◽

2021 ◽

Vol 2021 ◽

pp. 1-17

Author(s):

Najet Aouled Dlala ◽

Younes Bouazizi ◽

Houcine Ghalla ◽

Naceur Hamdi

Keyword(s):

Dft Calculations ◽

Density Functional ◽

Noncovalent Interactions ◽

Chemical Shifts ◽

Molecular Geometry ◽

Docking Studies ◽

Fukui Functions ◽

Td Dft ◽

Molecular Electrostatic Potential Surface ◽

Reduced Density

Chromenes and their derivatives have been considered as an important class of oxygen-containing heterocycles. There has been an increasing interest in the study of chromenes due to their biological activity. Herein, the structural, electronic, and vibrational properties of a chromene derivative, entitled 2‐amino‐5‐oxo‐4‐phenyl‐4,5‐dihydropyrano[3,2‐c]chromene‐3‐carbonitrile and abbreviated as Chrom-D, have been reported. The FT-IR, UV-vis, and 1H-NMR and 13C-NMR chemical shifts’ measurements were recorded. The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. The noncovalent interactions in the crystal lattice which are responsible to the 3D crystal structure of Chrom-D are investigated based on Hirshfeld surfaces and topological reduced density gradient (RDG) analysis. Molecular electrostatic potential surface, Mulliken charges, and Fukui functions are computed in order to find out the electrophilic and nucleophilic sites. The electronic properties of the title compound have been studied based on the TD-DFT calculations. Finally, Chrom-D has been evaluated as a multifunctional agent against Alzheimer’s disease (AD).

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Study the cooperative noncovalent interactions in Lithium-1, 10-Phenanthroline complex, its DFT calculations and Hirschfield surface analysis

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2018.1458401 ◽

2018 ◽

Vol 664 (1) ◽

pp. 124-134 ◽

Cited By ~ 2

Author(s):

Amanpreet Kaur Jassal ◽

R. K. Mudsainiyan

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Noncovalent Interactions ◽

Phenanthroline Complex

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The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds

Crystals ◽

10.3390/cryst11070799 ◽

2021 ◽

Vol 11 (7) ◽

pp. 799

Author(s):

Maria V. Kashina ◽

Daniil M. Ivanov ◽

Mikhail A. Kinzhalov

Keyword(s):

Dft Calculations ◽

Crystal Engineering ◽

Crystal Packing ◽

Noncovalent Interactions ◽

Topological Analysis ◽

Electron Localization ◽

Halogen Bonds ◽

Isocyanide Ligands ◽

1D Chains

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd; X = Cl, Br; M = Pt; X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C halogen bonds (HaBs), C–H···X–C hydrogen bonds (HB), X···M semicoordination, and C···C contacts between the C atoms of aryl isocyanide ligands. The results of DFT calculations and topological analysis indicate that all the above contact types belong to attractive noncovalent interactions. A projection of the electron localization function (ELF) and an inspection of the electron density (ED) and the electrostatic potential (ESP) reveal the amphiphilic nature of X atoms playing the role of HaB donors, HaB and HB acceptors, and a nucleophilic partner in X···M semicoordination.

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Noncovalent Interactions of Porphyrins with Closed-end Carbon Nanotube Models: The Effect of Parameters in DMol3 DFT Calculations

ECS Meeting Abstracts ◽

10.1149/ma2008-01/32/1062 ◽

2008 ◽

Keyword(s):

Carbon Nanotube ◽

Dft Calculations ◽

Noncovalent Interactions

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Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism

RSC Advances ◽

10.1039/c5ra09526c ◽

2015 ◽

Vol 5 (89) ◽

pp. 72923-72936 ◽

Cited By ~ 17

Author(s):

Masoud Mirzaei ◽

Hossein Eshtiagh-Hosseini ◽

Mojtaba Shamsipur ◽

Mahdi Saeedi ◽

Mehdi Ardalani ◽

...

Keyword(s):

Hydrogen Bonding ◽

Proton Transfer ◽

Dft Calculations ◽

Coordination Compounds ◽

Crystal Packing ◽

Noncovalent Interactions ◽

Transfer Mechanism ◽

X Ray ◽

Hydrogen Bonding Interactions ◽

Chelidamic Acid

Five new coordination compounds derived from chelidamic acid and amines have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

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Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes

CrystEngComm ◽

10.1039/c5ce01915j ◽

2016 ◽

Vol 18 (1) ◽

pp. 102-112 ◽

Cited By ~ 23

Author(s):

Ghodrat Mahmoudi ◽

Antonio Bauzá ◽

Antonio Rodríguez-Diéguez ◽

Piotr Garczarek ◽

Werner Kaminsky ◽

...

Keyword(s):

Dft Calculations ◽

Surface Analysis ◽

Crystal Packing ◽

Noncovalent Interactions ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray

Five Zn(ii) complexes based on a N4O core carbohydrazone ligand have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

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Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-ones

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229620005409 ◽

2020 ◽

Vol 76 (5) ◽

pp. 483-489 ◽

Cited By ~ 1

Author(s):

Vyacheslav S. Grinev ◽

Elena I. Linkova ◽

Mikhail N. Krainov ◽

Maksim V. Dmitriev ◽

Alevtina Yu. Yegorova

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonds ◽

Dft Calculations ◽

Crystal Structures ◽

Bond Energy ◽

Crystal Packing ◽

Noncovalent Interactions ◽

Hirshfeld Surface ◽

Hydrogen Bond Energy ◽

Bicyclic Lactams

The crystal structures and packing features of two homologous Meyer's bicyclic lactams with fused pyrrolidone and medium-sized perhydropyrimidine rings, namely, 8a-phenyl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-one, C13H16N2O (1), and 8a-(4-methylphenyl)-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-one, C14H18N2O (2), were elucidated, and Hirshfeld surface plots were calculated and drawn for visualization and a deeper analysis of the intermolecular noncovalent interactions. Molecules of 1 and 2 are weakly linked by intermolecular C=O...H—N hydrogen bonds into chains, which are in turn weakly linked by other C=O...H—Car interactions. The steric volume of the substituent significantly affects the crystal packing pattern.

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Intramolecular sp2-sp3 Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines

Crystals ◽

10.3390/cryst10050369 ◽

2020 ◽

Vol 10 (5) ◽

pp. 369 ◽

Cited By ~ 2

Author(s):

Alexey V. Kletskov ◽

Diego M. Gil ◽

Antonio Frontera ◽

Vladimir P. Zaytsev ◽

Natalia L. Merkulova ◽

...

Keyword(s):

Dft Calculations ◽

Single Crystal ◽

Surface Analysis ◽

Noncovalent Interactions ◽

Xrd Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

X Ray

In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these compounds, focusing on C–H···π and C–H···O H-bonding interactions. These noncovalent contacts have been characterized energetically by using DFT calculations and also by Hirshfeld surface analysis. In addition, the supramolecular assemblies have been characterized using the quantum theory of “atoms-in-molecules” (QTAIM) and molecular electrostatic potential (MEP) calculations. The XRD analysis revealed a never before observed feature of the crystalline structure of some molecules: symmetrically substituted 1,3,5-triazacyclohexanes possess two chemically identical sulfonamide nitrogen atoms in different sp2 and sp3-hybridizations.

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