Intermolecular interactions of poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (P(HB-co-HV)) with PHB-type crystal structure and PHV-type crystal structure studied by low-frequency Raman and terahertz spectroscopy

Polymer ◽  
2018 ◽  
Vol 135 ◽  
pp. 331-337 ◽  
Author(s):  
Dian Marlina ◽  
Harumi Sato ◽  
Hiromichi Hoshina ◽  
Yukihiro Ozaki
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Terahertz Spectroscopy ◽  
Low Frequency ◽  
Type Crystal

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.

Disorder-Induced Low-Frequency Raman Band Observed in Deposited MoS2 Films

1994 ◽  
Vol 48 (6) ◽  
pp. 733-736 ◽  
Author(s):  
N. T. McDevitt ◽  
J. S. Zabinski ◽  
M. S. Donley ◽  
J. E. Bultman
Keyword(s):  
Crystal Structure ◽  
Thin Films ◽  
Raman Band ◽  
Low Frequency ◽  
Pulsed Laser ◽  
Laser Deposition ◽  
First Order ◽  
Order Spectrum ◽  
History Of ◽  
Frequency Feature

Crystalline disorder in thin films plays an important role in determining their properties. Disorder in the crystal structure of MoS2 films prepared by magnetron sputtering and pulsed laser deposition was evaluated with the use of Raman spectroscopy. The peak positions and bandwidths of the first-order Raman bands, in the region 100 to 500 cm−1, were used as a measure of crystalline order. In addition, a low-frequency feature was observed at 223 cm−1 that is not part of the normal first-order spectrum of a fully crystalline specimen. Data presented here demonstrate that this band is characteristic of crystalline disorder, and its intensity depends on the annealing history of the film. This behavior seems to be analogous to the disorder found in graphite thin films.

Intra- and intermolecular interactions and water pincer in the crystal structure of a 3-P(O)Ph2substituted 1,2,3,6-tetrahydrophosphinine oxide hydrate

CrystEngComm ◽  
2007 ◽  
Vol 9 (7) ◽  
pp. 561-565 ◽  
Author(s):  
Mátyás Czugler ◽  
Tamás Körtvélyesi ◽  
László Fábián ◽  
Melinda Sipos ◽  
György Keglevich
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Oxide Hydrate

Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

scholarly journals Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

2020 ◽  
Author(s):  
Peter A. Banks ◽  
Jefferson Maul ◽  
Mark T. Mancini ◽  
Adam C. Whalley ◽  
Alessandro Erba ◽  
...  
Keyword(s):  
Flexible Electronics ◽  
Density Functional ◽  
Mechanical Response ◽  
Terahertz Spectroscopy ◽  
Harmonic Approximation ◽  
Low Frequency ◽  
Intermolecular Forces ◽  
State Density ◽  
Experimental Apparatus ◽  
Thermoelastic Response

The thermomechanical response of organic semiconducting solids is an essential aspect to consider in the design of materials for advanced applications, and in particular, flexible electronics. The non-covalent intermolecular forces that exist in organic solids not only result in a diverse set of mechanical properties, but also a critical dependence of those same properties on temperature. However, studying the thermoelastic response of solids is experimentally challenging, often requiring large single-crystals and sensitive experimental apparatus. An alternative contactless approach involves using low-frequency vibrational spectroscopy to characterize the underlying intermolecular forces, and then combining this information with solid-state density functional theory simulations to retrieve the mechanical response of materials. This methodology leverages recent advances in the quasi-harmonic approximation to predict the temperature evolution of crystalline structures, dynamics, and associated forces, and then utilizes this information to determine the elastic tensor as a function of temperature. Here, this methodology is illustrated for two prototypical organic semiconducting crystals, rubrene and BTBT, and suggests a new alternative means to characterizing the thermoelastic response of organic materials.

scholarly journals Crystal structure of 2-methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one

2015 ◽  
Vol 71 (1) ◽  
pp. o3-o4 ◽  
Author(s):  
Julio Zukerman-Schpector ◽  
Paulo R. Olivato ◽  
Henrique J. Traesel ◽  
Jéssica Valença ◽  
Daniel N. S. Rodrigues ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Torsion Angle ◽  
Compound C ◽  
Supramolecular Chains

In the title β-thiocarbonyl compound, C16H16O2S, the carbonyl and methoxy O atoms are approximately coplanar [O—C—C—O torsion angle = −18.2 (5)°] andsynto each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.03 (16)°. In the crystal, supramolecular chains are formed along thecaxis mediated by C—H...O interactions involving methine and methyl H atoms as donors, with the carbonyl O atom accepting both bonds; these pack with no specific intermolecular interactions between them.

scholarly journals Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate

2016 ◽  
Vol 72 (2) ◽  
pp. 229-232
Author(s):  
Hongyang Zhang ◽  
Ge Feng ◽  
Alexander S. Filatov ◽  
Richard F. Jordan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Water Molecules ◽  
Sulfonate Group ◽  
Centrosymmetric Dimer ◽  
Bond Lengths ◽  
Compound C

In the title compound, C21H21O5PS·H2O·CH2Cl2, the phosphonium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The S—O bond lengths [1.4453 (15)–1.4521 (14) Å] are essentially equal. In the crystal, the water molecules bridge two zwitterionsviaOwater—H...Osulfonatehydrogen bonds into a centrosymmetric dimer. The dimers are further linked by weak CAryl—H...Osulfonatehydrogen bonds into chains extending along [100]. The PH+group is not involved in intermolecular interactions.

scholarly journals Ge0.57Ti0.43O2: a new high-pressure material with rutile-type crystal structure

2018 ◽  
Vol 74 (7) ◽  
pp. 1010-1012 ◽  
Author(s):  
Emil Stoyanov ◽  
Kurt Leinenweber ◽  
Thomas L. Groy ◽  
Abds-Sami Malik
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
High Pressure ◽  
Single Crystals ◽  
Structure Type ◽  
Site Symmetry ◽  
Rutile Structure ◽  
High Pressure And Temperature ◽  
Atom Position ◽  
Type Crystal

Single crystals of a GeO2–TiO2 solid solution with the corresponding composition Ge0.57Ti0.43O2 (germanium titanium tetraoxide) were obtained by devitrification of germania-titania glass at high pressure and temperature. The new compound crystallizes in the rutile structure type (space group P42/mnm), where Ge and Ti share the same position M (site symmetry m.mm), with occupancy values of 0.57 (3) and 0.43 (3), respectively, and one O-atom position (m.2m). The M site is in a sixfold O-atom coordination and, as in the original TiO2 rutile structure, an elongation of the O—M—O bonds along the c-axis direction of the coordination polyhedron and deviation of the angles from 90° lead to a decrease in the coordination symmetry from octahedral to tetragonal. The Ge and Ti atoms are fully disordered in the structure, which indicates that the rutile structure is surprisingly pliant given the differing sizes of the two cations.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

2018 ◽  
Vol 74 (8) ◽  
pp. 1159-1162
Author(s):  
Ramalingam Sangeetha ◽  
Kasthuri Balasubramani ◽  
Kaliyaperumal Thanigaimani ◽  
Savaridasson Jose Kavitha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Graph Set ◽  
Molecular Salt ◽  
Sulfonate Anion ◽  
Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

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