Synthesis, crystal structure, Hirshfeld surface analysis and HOMO–LUMO energy levels of (E)-N′-(naphthalen-1-ylmethylene)-4-nitrobenzohydrazide

2019 ◽  
Vol 20 ◽  
pp. 100194 ◽  
Author(s):  
P. Sivajeyanthi ◽  
M. Jeevaraj ◽  
S. Jose Kavitha ◽  
M. Hemamalini ◽  
K. Balasubramani
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Lumo Energy ◽  
Homo Lumo

scholarly journals Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
P. Periyannan ◽  
M. Beemarao ◽  
K . Karthik ◽  
S. Ponnuswamy ◽  
K. Ravichandran
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Piperidine Ring ◽  
Boat Conformation ◽  
Lumo Energy ◽  
Phenyl Rings ◽  
Homo Lumo

In the title compound [systematic name: 1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone], C20H23NO, the piperidine ring adopts a distorted boat conformation, while the phenyl rings subtend a dihedral angle 65.1 (2)°. In the crystal, molecules are linked by C—H...O hydrogen bonds into chains extending along the b-axis direction. The DFT/B3LYP/6–311 G(d,p) method was used to determine the HOMO–LUMO energy levels. A Hirshfeld surface analysis was conducted to verify the contributions of the different intermolecular interactions, indicating that the important contributions to the crystal packing are from H...H (73.2%), C...H (18.4%) and O...H (8.4%) interactions.

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide

2021 ◽  
Vol 77 (6) ◽  
pp. 638-642
Author(s):  
Gamal Al Ati ◽  
Karim Chkirate ◽  
Joel T. Mague ◽  
Nadeem Abad ◽  
Redouane Achour ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Layer Structure ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

The title molecule, C13H16N4O, adopts an angular conformation. In the crystal a layer structure is generated by N—H...O and N—H...N hydrogen bonds together with C—H...π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (53.8%), H...C/C...H (21.7%), H...N/N...H (13.6%), and H...O/O...H (10.8%) interactions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 5.0452 eV.

scholarly journals Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

2019 ◽  
Vol 75 (11) ◽  
pp. 1638-1642
Author(s):  
M. Beemarao ◽  
S. Silambarasan ◽  
A. Jamal Abdul Nasser ◽  
M. Purushothaman ◽  
K. Ravichandran
Keyword(s):  
Surface Analysis ◽  
Molecular Electrostatic Potential ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Intramolecular Interactions ◽  
Hirshfeld Surface Analysis ◽  
Maximum Deviation ◽  
Potential Surfaces ◽  
Compound C ◽  
Homo Lumo

The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H...O, O—H...N, C—H...O and C—H...Cl hydrogen bonds form inter- and intramolecular interactions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO–LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.

scholarly journals Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 804-807
Author(s):  
Palaniyappan Sivajeyanthi ◽  
Bellarmin Edison ◽  
Kasthuri Balasubramani ◽  
Ganesan Premkumar ◽  
Toka Swu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Compound C ◽  
Molecular Orbital Analysis ◽  
Homo Lumo ◽  
Orbital Analysis

The molecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features intermolecular N—H...O, C—H...O, O—H...O and O—H...N hydrogen-bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (37.0%), O...H/H...O (23.7%)), C...H/H...C (17.6%) and N...H/H...N (11.9%) interactions. The title compound has also been characterized by frontier molecular orbital analysis.

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)imino]methyl}phenol

2020 ◽  
Vol 76 (7) ◽  
pp. 1075-1079
Author(s):  
Nermin Kahveci Yagci ◽  
Md. Serajul Haque Faizi ◽  
Alev Sema Aydin ◽  
Necmi Dege ◽  
Onur Erman Dogan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Functional Theory ◽  
Compound C ◽  
The Density Functional Theory ◽  
Homo Lumo

In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intramolecular O—H...N hydrogen bond is observed, forming an intramolecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)° from the plane of the aniline ring. In the crystal, molecules are linked along the b axis by O—H...N and C—H...O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H...H (56.9%) and H...C/C...H (31.2%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap is provided. The crystal studied was refined as an inversion twin.

scholarly journals Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r-2,c-6-diphenyl-t-3-(propan-2-yl)piperidin-1-yl]ethan-1-one

2020 ◽  
Vol 76 (3) ◽  
pp. 377-381
Author(s):  
P. Periyannan ◽  
M. Beemarao ◽  
K. Karthik ◽  
S. Ponnuswamy ◽  
K. Ravichandran
Keyword(s):  
Surface Analysis ◽  
Energy Levels ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Piperidine Ring ◽  
Potential Surfaces ◽  
Compound C ◽  
Phenyl Rings ◽  
Homo Lumo

In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°. In the crystal, molecules are linked into chains along the b-axis direction by C—H...O hydrogen bonds. The DFT/B3LYP/6–311 G(d,p) method was used to determine the HOMO–LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.

scholarly journals Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate

2021 ◽  
Vol 77 (8) ◽  
pp. 824-828
Author(s):  
Younos Bouzian ◽  
Karim Chkirate ◽  
Joel T. Mague ◽  
Fares Hezam Al-Ostoot ◽  
Noureddine Hammou Ahabchane ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

The title molecule, C20H15NO3, adopts a Z-shaped conformation with the carboxyl group nearly coplanar with the dihydroquinoline unit. In the crystal, corrugated layers are formed by C—H...O hydrogen bonds and are stacked by C—H...π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (43.3%), H...C/C...H (26.6%) and H...O/O...H (16.3%) interactions. The optimized structure calculated using density functional theory at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 4.0319 eV.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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