Diyne and Phosphorus−Carbon Bond Reactivity in the Reaction between [Co2(CO)6]2(PhC4Ph) and 2,3-Bis(diphenylphosphino)maleic Anhydride (bma). Syntheses, Molecular Orbital Properties, and X-ray Diffraction Structures of Co2(CO)4[μ-η2:η2:η1:η1-(Z)-Ph2P(Ph)CC(PhC2)- CC(Ph2P)C(O)OC(O)], Co2(CO)2(bma)2·CH2Cl2, and Co2(CO)2(bma)[μ-CC(Ph2P)C(O)OC(O)](μ2-Ph2P)·C6H14

1996 ◽  
Vol 15 (9) ◽  
pp. 2227-2236 ◽  
Author(s):  
Kaiyuan Yang ◽  
Jeffery A. Martin ◽  
Simon G. Bott ◽  
Michael G. Richmond
Keyword(s):  
Maleic Anhydride ◽  
Molecular Orbital ◽  
X Ray Diffraction ◽  
Carbon Bond ◽  
X Ray

Comparative X-ray Diffraction Studies and Molecular Orbital Calculations on Diazinium Dicyanomethylides

2001 ◽  
Vol 13 (1) ◽  
pp. 93-102 ◽  
Author(s):  
Kiyoshi Matsumoto ◽  
Takane Uchida ◽  
Mituso Toda ◽  
Naoto Hayashi ◽  
Yukio Ikemi ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
X Ray Diffraction ◽  
X Ray

Effect of unsaturation on physicochemical properties of maleic anhydride–grafted acrylonitrile butadiene styrene terpolymer

2017 ◽  
Vol 50 (6) ◽  
pp. 520-536 ◽  
Author(s):  
Olongal Manaf ◽  
Sheeja ◽  
Ameen Jowhar ◽  
Athiyanathil Sujith
Keyword(s):  
Maleic Anhydride ◽  
Iodine Value ◽  
Flexural Modulus ◽  
Slight Modification ◽  
Acrylonitrile Butadiene Styrene ◽  
Attenuated Total Reflectance ◽  
X Ray Diffraction ◽  
X Ray ◽  
Internal Mixer ◽  
Butadiene Styrene

In order to find out the shift of ductile nature of acrylonitrile-butadiene-styrene (ABS) polymer to brittle nature while maleic anhydride (MA) grafting, the iodine value of different MA-grafted ABS (MA-g-ABS) sampled has been determined. The iodine value of thermoplastic polymer is found by Wijs method with slight modification to overcome the poor solubility of thermoplastics in tetrachloromethane. Different samples with varying MA content were prepared using internal mixer. All the specimens were characterized by attenuated total reflectance IR spectroscopy and X-ray diffraction analysis. The iodine value measurements revealed that grafting and cross-linking evidently reduced the unsaturation in ABS polymer matrix. The grafting of MA causes the decrease in impact strength, flexural modulus, and a significant increase in crystallinity, tensile strength, yield point, and flexural strength, whereas thermal stability remains intact. Field emission scanning electron microscope images showed noticeable difference in broken surface texture between ABS and grafted samples.

2,2′-[(Disulfanediyl)bis{5-[(1E)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl}]diphenol: synthesis, crystal structure and calculation of molecular hyperpolarizability

2017 ◽  
Vol 73 (8) ◽  
pp. 609-612 ◽  
Author(s):  
Seyed Amir Zarei ◽  
Mohammad Piltan ◽  
Asmar Mashhun ◽  
Hadi Amiri Rudbari ◽  
Giuseppe Bruno
Keyword(s):  
Molecular Orbital ◽  
Condensation Reaction ◽  
X Ray Diffraction ◽  
One Dimensional ◽  
X Ray ◽  
Highest Occupied Molecular Orbital ◽  
Molecular Hyperpolarizability ◽  
Lowest Unoccupied Molecular Orbital ◽  
Ir Spectroscopic ◽  
Base Compound

The title Schiff base compound {systematic name: 2-[5-[(E)-(2-hydroxybenzylidene)amino]-4-(2-{5-[(E)-(2-hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-1,3-thiazol-4-yl}disulfanyl)-1,3-thiazol-2-yl]phenol}, C32H22N4O4S4, incorporating a disulfanediyl (dithio) linkage, was obtained from the condensation reaction between two equivalents of salicylaldehyde and one equivalent of dithiooxamide in dimethylformamide, and was characterized by elemental analysis, IR spectroscopic analysis and single-crystal X-ray diffraction. A one-dimensional chain is formed along the b axis via double intermolecular C—H...S hydrogen bonds. The HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies and some related molecular parameters were calculated at the B3LYP/6-311G(d,p) level of theory. The molecular hyperpolarizability was also calculated.

scholarly journals Theoretical and X-ray diffraction studies of organic photovoltaic compounds

2014 ◽  
Vol 70 (a1) ◽  
pp. C996-C996
Author(s):  
Abdelkader Chouaih ◽  
Salem Yahiaoui ◽  
Nadia Benhalima ◽  
Manel Boulakoud ◽  
Rachida Rahmani ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Organic Semiconductor ◽  
Density Functional ◽  
Energy Gap ◽  
Three Dimensional ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Hybrid Functional ◽  
X Ray ◽  
Lowest Unoccupied Molecular Orbital

The electronic and structural properties of thiazolic ring derivatives were studied using density functional theory (DFT) and X-ray diffraction in terms of their application as organic semiconductor materials in photovoltaic devices. The B3LYP hybrid functional in combination with Pople type 6-31G(d) basis set with a polarization function was used in order to determine the optimized geometries and the electronic properties of the ground state, while transition energies and excited state properties were obtained from DFT with B3LYP/6-31G(d) calculation. The investigation of thiazolic derivatives formed by the arrangement of several monomeric units revealed that three-dimensional (3D) conjugated architectures present the best geometric and electronic characteristics for use as an organic semiconductor material. The highest occupied molecular orbital (HOMO) . lowest unoccupied molecular orbital (LUMO) energy gap was decreased in 3D structures that extend the absorption spectrum toward longer wavelengths, revealing a feasible intramolecular charge transfer process in these systems. All calculations in this work were performed using the Gaussian 03 W software package.

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