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)-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 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.

6-Bromoindigo dye

2012 ◽  
Vol 68 (4) ◽  
pp. o160-o163 ◽  
Author(s):  
David J. Szalda ◽  
Keith Ramig ◽  
Olga Lavinda ◽  
Zvi C. Koren ◽  
Lou Massa
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Stacking Interactions ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
Bond Lengths ◽  
Type C

6-Bromoindigo (MBI) [systematic name: 6-bromo-2-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-3-one], C16H9BrN2O2, crystallizes with one disordered molecule in the asymmetric unit about a pseudo-inversion center, as shown by the Br-atom disorder of 0.682 (3):0.318 (3). The 18 indigo ring atoms occupy two sites which are displaced by 0.34 Å from each other as a result of this packing disorder. This difference in occupancy factors results in each atom in the reported model used to represent the two disordered sites being 0.08 Å from the higher-occupancy site and 0.26 Å from the lower-occupancy site. Thus, as a result of the disorder, the C—Br bond lengths in the disordered components are 0.08 and 0.26 Å shorter than those found in 6,6′-dibromoindigo (DBI) [Süsse & Krampe (1979).Naturwissenschaften,66, 110], although the distances within the indigo ring are similar to those found in DBI. The crystals are also twinned by merohedry. Stacking interactions and hydrogen bonds are similar to those found in the structures of indigo and DBI. In MBI, an interaction of the type C—Br...C replaces the C—Br...Br interactions found in DBI. The interactions in MBI were calculated quantum mechanically using density functional theory and the quantum theory of atoms in molecules.

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 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 of 3-[(E)-(2-hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-phenylthiourea

2016 ◽  
Vol 72 (5) ◽  
pp. 608-611
Author(s):  
Rajeswari Gangadharan ◽  
Mathiyan Muralisankar ◽  
Anandaram Sreekanth ◽  
Abdullakutty Anees Rahman ◽  
K. Sethusankar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

In the asymmetric unit of the title compound, C16H17N3O2S, there are two independent molecules (AandB), which show anEconformation with respect to the C=N bond. An intramolecular O—H...N hydrogen bond with anS(6) motif stabilizes the molecular structure. The terminal phenyl and benzene rings are almost orthogonal to each other, the dihedral angle being 87.47 (13)° for moleculeAand 89.86 (17)° for moleculeB. In the crystal, weak bifurcated N—H...(O,O) hydrogen bonds link the two independent molecules, forming a supramolecular chain with aC21(14)[R21(5)] motif along thebaxis. A weak C—H...O interaction is also observed in the chain.

scholarly journals Trisodium citrate, Na3(C6H5O7)

2016 ◽  
Vol 72 (6) ◽  
pp. 793-796 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Three Dimensional ◽  
Trisodium Citrate ◽  
Powder Diffraction Data ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
X Ray ◽  
Methylene Group

The crystal structure of anhydrous trisodium citrate, Na3(C6H5O7), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory (DFT). There are two independent five-coordinate Na+and one six-coordinate Na+cations in the asymmetric unit. The [NaO5] and [NaO6] polyhedra share edges and corners to form a three-dimensional framework. There are channels parallel to theaandbaxes in which the remainder of the citrate anions reside. The only hydrogen bonds are an intramolecular one between the hydroxy group and one of the terminal carboxylate O atoms and an intermolecular one between a methylene group and the hydroxyl O atom.

scholarly journals Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate

2020 ◽  
Vol 76 (8) ◽  
pp. 1296-1301
Author(s):  
Ayman Zouitini ◽  
Md. Serajul Haque Faizi ◽  
Younes Ouzidan ◽  
Fouad Ouazzani Chahdi ◽  
Jérôme Marrot ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Lumo Energy ◽  
Functional Theory ◽  
Compound C ◽  
Packing Arrangement ◽  
Homo Lumo

The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a molecule of 1,4,6-trimethyl-1,4-dihydroquinoxaline-2,3-dione and a solvent water molecule. Four atoms of the benzene ring are disordered over two sets of sites in a 0.706 (7):0.294 (7) ratio while the N-bound methyl groups are rotationally disordered with occupancy ratios of 0.78 (4):0.22 (4) and 0.76 (5):0.24 (5). In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds into layers lying parallel to (10\overline{1}). The Hirshfeld surface analysis indicates that the most important contributions to the packing arrangement are due to H...H (51.3%) and O...H/H...O (28.6%) interactions. The molecular structure calculated by density functional theory is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap has been calculated.

scholarly journals (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study

2018 ◽  
Vol 74 (4) ◽  
pp. 492-496 ◽  
Author(s):  
Dian Alwani Zainuri ◽  
Ibrahim Abdul Razak ◽  
Suhana Arshad
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Band Gap ◽  
Surface Analysis ◽  
Excellent Agreement ◽  
Title Compound ◽  
Density Functional ◽  
Hirshfeld Surface ◽  
Functional Theory ◽  
Compound C

The title compound, C31H20O, was synthesized using a Claisen–Schmidt condensation. The enone group adopts an s-trans conformation and the anthracene ring systems are twisted at angles of 85.21 (19) and 83.98 (19)° from the enone plane. In the crystal, molecules are connected into chains along [100] via weak C—H...π interactions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6–311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C...H/H...C (41.2%) contacts in the crystal.

Incorporating two different chromophores onto a silicon atom: the crystal structure and photophysical properties of 9-{4-[(9,9-dimethyl-9H-fluoren-2-yl)dimethylsilyl]phenyl}-9H-carbazole

2015 ◽  
Vol 71 (3) ◽  
pp. 195-198
Author(s):  
Ah-Rang Lee ◽  
Won-Sik Han
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Crystal Packing ◽  
Photophysical Properties ◽  
Fluorescence Emission ◽  
Emission Spectra ◽  
Fluorescence Emission Spectra ◽  
Functional Theory ◽  
Compound C

The crystal structure of the title bifunctional silicon-bridged compound, C35H31NSi, (I), has been determined. The compound crystallizes in the centrosymmetric space groupP21/c. In the crystal structure, the pairs of aryl rings in the two different chromophores,i.e.9-phenyl-9H-carbazole and 9,9-dimethyl-9H-fluorene, are positioned orthogonally. In the crystal packing, no classical hydrogen bonding is observed. UV–Vis absorption and fluorescence emission spectra show that the central Si atom successfully breaks the electronic conjugation between the two different chromophores, and this was further analysed by density functional theory (DFT) calculations.

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