scholarly journals Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

2017 ◽  
Vol 73 (5) ◽  
pp. 791-794
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Maria L. Malysheva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Compound C ◽  
Structure Density ◽  
Intramolecular Hydrogen ◽  
Ring Motif

In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hydroxy group forms an intramolecular hydrogen bond to the aldehyde O atom, generating anS(6) ring motif. Weak intermolecular C—H...O hydrogen bonds help to stabilize the crystal structure. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state.

scholarly journals Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol

2017 ◽  
Vol 73 (10) ◽  
pp. 1449-1452
Author(s):  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Mustafa Dege ◽  
Necmi Dege ◽  
Maria L. Malysheva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Condensation Reaction ◽  
Monoclinic Space Group ◽  
Functional Theory ◽  
Compound C ◽  
Ring Motif

The title compound, C20H27N3O, was synthesized by condensation reaction of 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-hydrazinylpyridine, and crystallizes in the centrosymmetric monoclinic space groupC2/c. The conformation about the C=N bond isE. The dihedral angle between the rings is 18.1 (3)°. An intermolecular N—H...N hydrogen bond generates anR22(8) ring motif. In the crystal, N—H...N hydrogen bonds connect pairs of molecules, forming dimers. Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state.

scholarly journals Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol

2020 ◽  
Vol 76 (5) ◽  
pp. 732-735
Author(s):  
Nihal Kan Kaynar ◽  
Hasan Tanak ◽  
Mustafa Macit ◽  
Namık Özdemir
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Basis Set ◽  
Aromatic Rings ◽  
Dft Methods ◽  
Functional Theory ◽  
Compound C ◽  
Potential Map ◽  
Good Agreement

The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol–imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of the aromatic rings is 85.52 (10)°. The trifluoromethyl group shows rotational disorder over two sites, with occupancies of 0.798 (6) and 0.202 (6). An intramolecular O—H...N hydrogen bonding generates an S(6) ring motif. The crystal structure is consolidated by C—H...π interactions. The molecular structure was optimized via density functional theory (DFT) methods with the B3LYP functional and LanL2DZ basis set. The theoretical structure is in good agreement with the experimental data. The frontier orbitals and molecular electrostatic potential map were also examined by DFT computations.

scholarly journals Crystal structure ofN,N′-didecylpyromellitic diimide

2017 ◽  
Vol 73 (6) ◽  
pp. 838-841 ◽  
Author(s):  
Hansu Im ◽  
Myong Yong Choi ◽  
Cheol Joo Moon ◽  
Tae Ho Kim
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional Theory ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
Compound C ◽  
Herringbone Structure

The title compound, C30H44N2O4[systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the molecules, which is reinforced by C—H...O hydrogen bonds and C—O...π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT).

scholarly journals Crystal structure and DFT study of (E)-N-[2-(1H-indol-3-yl)ethyl]-1-(anthracen-9-yl)methanimine

2017 ◽  
Vol 73 (9) ◽  
pp. 1329-1332
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Sergey Malinkin ◽  
Tetyana Yu. Sliva
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Condensation Reaction ◽  
Ring System ◽  
Two Dimensional ◽  
Indole Ring ◽  
Functional Theory ◽  
Compound C ◽  
The Density Functional Theory

The title compound, C25H20N2, (I), was synthesized from the condensation reaction of anthracene-9-carbaldehyde and tryptamine in dry ethanol. The indole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 63.56 (8)° with the anthracene ring (r.m.s. deviation = 0.023 Å). There is a short intramolecular C—H...N interaction present, and a C—H...π interaction involving the two ring systems. In the crystal, the indole H atom forms an intermolecular N—H...π interaction, linking molecules to form chains along theb-axis direction. There are also C—H...π interactions present, involving the central and terminal rings of the anthracene unit, linking the chains to form an overall two-dimensional layered structure, with the layers parallel to thebcplane. The density functional theory (DFT) optimized structure, at the B3LYP/6-311 G(d,p) level, is compared with the experimentally determined molecular structure in the solid state.

scholarly journals Crystal structure of (E)-9-({[4-(diethylamino)phenyl]imino}methyl)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol

2017 ◽  
Vol 73 (1) ◽  
pp. 38-40 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Musheer Ahmad ◽  
Anatoly A. Kapshuk ◽  
Irina A. Golenya
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Condensation Reaction ◽  
The Other ◽  
Boat Conformation ◽  
Aromatic Rings ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
Ring Motif

The title compound, C23H29N3O, was synthesized from the condensation reaction of 8-hydroxyjulolidine-9-carbaldehyde andN,N-diethyl-p-phenylenediamine. The hydroxy group forms a intramolecular hydrogen bond to the imine N atom and generates anS(6) ring motif. The conformation about the C=N bond isE, and the aromatic ring of the julolidine moiety is inclined to the benzene ring by 3.74 (14)°. One of the fused non-aromatic rings of the julolidine moiety adopts an envelope conformation and the other has a screw-boat conformation. In the crystal, molecules are linked by C—H...π interactions involving the aromatic julolidine ring, forming slabs parallel to thebcplane. The tricyclic fragment of the julolidine ring and the azomethine C=N bond are disordered over two sets of sites with a refined occupancy ratio of 0.773 (3):0.227 (3).

scholarly journals A DFT Investigation of the Molecular Structure and UV Absorption Spectra of 2-Ethylhexyl 2-Hydroxybenzoate (Octisalate) and Meta-Substituted 2-Ethylhexyl 2-Hydroxybenzoate: Sunscreen Applications

2016 ◽  
Vol 855 ◽  
pp. 15-21 ◽  
Author(s):  
Wikorn Punyain
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Uv Absorption ◽  
Functional Theory ◽  
Vertical Excitation ◽  
Intramolecular Hydrogen ◽  
Uv Absorption Spectrum

2-ethylhexyl 2-hydroxybenzoate (octisalate) is one of organic compounds containing in sunscreen products to absorb ultraviolet radiation. Density Functional Theory (DFT) was used to investigate the molecular structure and the ultraviolet (UV) absorption spectrum of 2-ethylhexyl 2-hydroxybenzoate and meta-substituted 2-ethylhexyl 2-hydroxybenzoate to model the novel sunscreen compounds. The geometry optimizations and frequency calculations were done at B3LYP/6-311++G(d,p) level of theory. The 10 vertical excitation calculations were performed by Time-Dependent Density Functional Theory (TD-DFT) at B3LYP/6-311++G(d,p) level. The solvent effects were taken into account by using the Polarizable Continuum Model (CPCM). It was found that the intramolecular hydrogen bond occurred in the 2-ethylhexyl 2-hydroxybenzoate structure. The UV absorption spectrum in the UVA and UVB regions are π→π* transitions (HOMO→LUMO transitions). The calculated UV absorption spectrum of the 2-ethylhexyl 2-hydroxybenzoate and its derivatives are significantly affected by the substitution groups.

Solvent-assisted formation of ruthenium(II)/copper(I) complexes containing thiourea derivatives: Synthesis, crystal structure, density functional theory, enzyme mimetics and in vitro biological perspectives

2016 ◽  
Vol 31 (7) ◽  
pp. e3652 ◽  
Author(s):  
Paranthaman Vijayan ◽  
Periasamy Viswanathamurthi ◽  
Paramasivam Sugumar ◽  
Mondikalipudur Nanjappagounder Ponnuswamy ◽  
Jan Grzegorz Malecki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Thiourea Derivatives ◽  
Structure Density ◽  
Enzyme Mimetics

scholarly journals Crystal structure of (E)-5-diethylamino-2-({[4-(dimethylamino)phenyl]imino}methyl)phenol

2015 ◽  
Vol 71 (7) ◽  
pp. o503-o503 ◽  
Author(s):  
C. Vidya Rani ◽  
G. Chakkaravarthi ◽  
G. Rajagopal
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Schiff Base ◽  
Dihedral Angle ◽  
Aromatic Rings ◽  
Compound C ◽  
Schiff Base Compound ◽  
Ring Motif ◽  
Base Compound

The title Schiff base compound, C19H25N3O, is approximately planar, with a dihedral angle of 9.03 (13)° between the planes of the aromatic rings, and has anEconformation about the N=C bond. The molecular structure is stabilized by an intramolecular O—H...N hydrogen bond, with anS(6) ring motif. In the crystal, molecules are linked by C—H...π interactions, forming sheets parallel to thebcplane.

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