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 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 of 2-[2-phenyl-1-(phenylsulfonyl)ethyl]-1-phenylsulfonyl-1H-indole

2015 ◽  
Vol 71 (12) ◽  
pp. o910-o911
Author(s):  
M. Umadevi ◽  
Potharaju Raju ◽  
R. Yamuna ◽  
Arasambattu K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C28H23NO4S2, the indole ring system (r.m.s. deviation = 0.007 Å) subtends dihedral angles of 78.69 (13) and 38.97 (13)° with the planes of the N- and C-bonded sulfonylbenzene rings, respectively, and these two benzene rings are inclined to each other at an angle of 65.45 (16)°. The methylene-linked phenyl ring is twisted at an angle of 81.80 (13)° from the indole ring. The molecular structure features two short intramolecular C—H...O contacts, which both generateS(6) rings. In the crystal, molecules are linked by C—H...O hydrogen bonds and C—H...π interactions, generating a three-dimensional network.

scholarly journals Crystal structure of (2-bromomethyl-1-phenylsulfonyl-1H-indol-3-yl)(phenyl)methanone

2015 ◽  
Vol 71 (2) ◽  
pp. o86-o87 ◽  
Author(s):  
M. Umadevi ◽  
V. Saravanan ◽  
R. Yamuna ◽  
A. K. Mohanakrishnan ◽  
G. Chakkaravarthi
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Indole Ring ◽  
Tetrahedral Configuration ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C22H16BrNO3S, the phenyl rings make dihedral angles of 84.81 (16) and 61.67 (17)° with the indole ring system (r.m.s. deviation = 0.012 Å), while the phenyl rings are inclined to one another by 69.5 (2)°. The molecular structure is stabilized by weak intramolecular C—H...O hydrogen bonds. The sulfonyl S atom has a distorted tetrahedral configuration. In the crystal, there are no significant intermolecular interactions present.

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 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, 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 and DFT study of 2-(pyren-1-yl)-1H-benzimidazole

2017 ◽  
Vol 73 (8) ◽  
pp. 1180-1183 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
S. Malinkin
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Density Functional ◽  
Benzimidazole Ring ◽  
State Structure ◽  
Functional Theory ◽  
Π Interactions ◽  
Compound C ◽  
The Density Functional Theory ◽  
The Mean

In the title compound, C23H14N2, (I), the dihedral angle between the mean planes of the pyrene and benzimidazole ring systems is 42.08 (5)°, with a bridging C—C bond length of 1.463 (3) Å. In the crystal, molecules are linked by N—H...N hydrogen bonds, forming columns propagating along the b-axis direction. The columns are linked via C—H...π interactions, forming slabs parallel to the ab plane. There are no significant π–π interactions present in the crystal structure. The density functional theory (DFT) optimized structure, at the B3LYP/ 6-311G(d,p) level, is compared with the experimentally determined solid-state structure of the title compound.

scholarly journals Crystal structure of 5-(5-chloro-2-hydroxybenzoyl)-2-(2-methyl-1H-indol-3-yl)nicotinonitrile

2015 ◽  
Vol 71 (11) ◽  
pp. o822-o823 ◽  
Author(s):  
G. Vimala ◽  
N. Poomathi ◽  
Y. AaminaNaaz ◽  
P. T. Perumal ◽  
A. SubbiahPandi
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Phenyl Ring ◽  
Pyridine Ring ◽  
Ring System ◽  
Maximum Deviation ◽  
Indole Ring ◽  
Methyl Group ◽  
Compound C ◽  
Ring Motif

In the title compound, C22H14ClN3O2, the indole unit is essentially coplanar, with a maximum deviation of 0.035 Å for the C atom bearing the methyl group. The central pyridine ring is inclined to the indole ring system by 43.7 (1)°. The dihedral angle between the phenyl ring and the indole ring system is 15.7 (2)°, while that between the phenyl ring and the central pyridine ring is 46.3 (1)°. The molecular structure is stabilized by an intramolecular O—H...O hydrogen bonding, forming anS(6) ring motif. In the crystal, molecules are linkedviapairs of N—H...N hydrogen bonds, forming inversion dimers with anR22(16) ring motif. The crystal structure also features C—H...π and π–π interactions [centroid–centroid separation = 3.688 (1) Å].

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