trans-3-(3,4-Dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

The asymmetric unit of the title compound, C17H14N2O4, contains two independent molecules in which the benzene rings are in a trans arrangement with respect to the C=C double bond and the rings are inclined by 4.3 (1) and 22.1 (1)° with respect to each other.

[1]  A. Al‐Sehemi,et al.  Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers , 2013, Structural Chemistry.

[2]  Abdullah M. Asiri,et al.  Quantum chemical approach toward rational designing of highly efficient oxadiazole based oligomers used in organic field effect transistors , 2012 .

[3]  A. Al‐Sehemi,et al.  Synthesis, characterization and DFT study of 4H-benzo[h]chromene derivatives , 2012 .

[4]  A. Al‐Sehemi,et al.  Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection , 2012, Journal of Molecular Modeling.

[5]  A. Asiri,et al.  Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells , 2012, Journal of Molecular Modeling.

[6]  R. Jin,et al.  Theoretical study of coumarin derivatives as chemosensors for fluoride anion , 2012 .

[7]  Abdullah M. Asiri,et al.  The DFT investigations of the electron injection in hydrazone-based sensitizers , 2012, Theoretical Chemistry Accounts.

[8]  Edward R. T. Tiekink,et al.  Aqua(2,2′-bipyridine-κ2 N,N′)(3,5-dinitrobenzoato-κO 1)copper(II) tetrahydrofuran monosolvate , 2010, Acta crystallographica. Section E, Structure reports online.

[9]  Simon P. Westrip,et al.  publCIF: software for editing, validating and formatting crystallographic information files , 2010 .

[10]  Seik Weng Ng,et al.  4-Nitroaniline–2,4,6-trimethoxybenzaldehyde (1/1) , 2010, Acta crystallographica. Section E, Structure reports online.

[11]  Julien Preat,et al.  Design of new triphenylamine-sensitized solar cells: a theoretical approach. , 2010, Environmental science & technology.

[12]  Jingping Zhang,et al.  Theoretical investigations of the charge transfer properties of anthracene derivatives , 2010 .

[13]  Jingping Zhang,et al.  Theoretical investigations of the charge transfer characteristics in dichlorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc) , 2009 .

[14]  Bryan M. Wong,et al.  Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study. , 2008, The Journal of chemical physics.

[15]  Zhigang Shuai,et al.  Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery , 2008 .

[16]  J. Nelson,et al.  Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq(3)). , 2008, Physical chemistry chemical physics : PCCP.

[17]  Zhigang Shuai,et al.  Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems , 2007, Nanotechnology.

[18]  Wei Xu,et al.  A Cyclic Triphenylamine Dimer for Organic Field-Effect Transistors with High Performance , 2006 .

[19]  C. Niu,et al.  Fluorescence water sensor based on covalent immobilization of chalcone derivative. , 2006, Analytica chimica acta.

[20]  Edward F. Valeev,et al.  Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors. , 2006, Journal of the American Chemical Society.

[21]  W. R. Salaneck,et al.  Vibronic coupling in the ground and excited states of oligoacene cations. , 2006, The journal of physical chemistry. B.

[22]  Zhigang Shuai,et al.  Balanced carrier transports of electrons and holes in silole-based compounds--a theoretical study. , 2006, The journal of physical chemistry. A.

[23]  Jacopo Tomasi,et al.  Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. , 2006, The Journal of chemical physics.

[24]  Jingsong Huang,et al.  Intermolecular transfer integrals for organic molecular materials: can basis set convergence be achieved? , 2004 .

[25]  J. Sherwood,et al.  Preparation and Structural Evaluation of the Conformational Polymorphs of α-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile , 2002 .

[26]  J. P. Calbert,et al.  Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport , 2002, Proceedings of the National Academy of Sciences of the United States of America.

[27]  A. Troisi,et al.  The hole transfer in DNA: calculation of electron coupling between close bases , 2001 .

[28]  Leonard J. Barbour,et al.  X-Seed — A Software Tool for Supramolecular Crystallography , 2001 .

[29]  B. Delley From molecules to solids with the DMol3 approach , 2000 .

[30]  Shinichiro Nakamura,et al.  Calculation of the absorption wavelength of dyes using time-dependent density-functional theory (TD-DFT) , 2000 .

[31]  Shuai,et al.  Singlet and triplet exciton formation rates in conjugated polymer light-emitting diodes , 2000, Physical review letters.

[32]  A. Asiri Synthesis and characterization of dyes exemplified by 2-arylidene-1-dicyanomethyleneindane , 1999 .

[33]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[34]  R. Marcus,et al.  Electron transfers in chemistry and biology , 1985 .

[35]  S. Papson,et al.  “Model” , 1981 .

[36]  Jingping Zhang,et al.  Packing Effect on the Transfer Integrals and Mobility in α,α′-bis(dithieno[3,2-b:2′,3′-d]thiophene) (BDT) and its Heteroatom-Substituted Analogues , 2011 .

[37]  G. Sheldrick A short history of SHELX. , 2008, Acta crystallographica. Section A, Foundations of crystallography.

[38]  K. Mikkelsen,et al.  Computational Quantum Chemistry: A New Approach to Atmospheric Nucleation , 2008 .

[39]  W. Xu,et al.  New Triphenylamine-Based Dyes for Dye-Sensitized Solar Cells , 2008 .