A Density Functional Study of 1, 1, 5-Tris(4-dimethylaminophenyl)-3-methyl-divinylene

Date

2010-04-01

Author

Fellah, Mehmet Ferdi
Önal, Işık

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

114
views

0
downloads

The optimized molecular structural parameters and UV-vis, IR and Raman spectra of a dye molecule with an open formula of 1,1,5-Tris(4-dimethylaminophenyl)-3-methyl-divinylene are determined by means of density functional theory (DFT) calculations using B3LYP/6-31G** formalism. Neutral and cationically charged molecules are used for DFT computations. C-C, C-C, and N-C bond distances of dimethylaminophenyl groups of the dye molecule are in reasonable agreement with the experimental and theoretical C-C, C=C, and N-C bond lengths of the group reported in the literature. Because Vis-NIR region is near UV-Vis region in the electromagnetic spectra, calculated maximum wavelengths of UV-vis spectra are close to those of the experimental VIS-NIR spectra reported. C-C stretching frequencies calculated for dimethylaminophenyl, alkene, and benzene ring groups are also in good agreement with experimentally reported values. All calculated frequencies fall within 2.2% of the experimental frequency region. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1047-1047, 2010.

Subject Keywords

DFT, Divinylene, Dimethylaminophenyl, IR, Raman, UV-Vis

URI

https://hdl.handle.net/11511/31012

Journal

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DOI

https://doi.org/10.1002/qua.22087

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

A DFT Study on Nitro Derivatives of Pyridine Türker, Burhan Lemi; Gumus, Selcuk; Atalar, Taner (Informa UK Limited, 2010-01-01) The heat of formation values of all possible nitro derivatives of pyridine have been calculated by the application of various density functional theory (DFT) methods by a proper isodesmic reaction. The heat of formation data trends in series are found to be independent of the selected DFT method, although some differences have been observed in value. Total energies and nucleus-independent chemical shift (NICS(0)) values have also been calculated in order to jugde the aromatic stabilities for the nitropyridi...
A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111) Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14) Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...
Calculation of the soft mode frequency for the alpha beta transition in quartz Yurtseven, Hasan Hamit (null; 2015-09-18) The Raman frequencies of the lattice modes (147 cm-1 and 207 cm-1 are analyzed for the α-β transition in quartz according to a power-law formula with the critical exponent by using the experimental data. The temperature dependence of the Raman frequency is associated with the order parameter (polarization P) for this transition in the quartz crystal. The damping constant of the lattice modes studied here is calculated using the Raman frequencies at various temperatures for the α-β transition in quartz (Tc =...
A density functional theory study of propylene epoxidation on RuO2(110) surface Atmaca, Deniz Onay; Duzenli, Derya; Ozbek, M. Olus; Önal, Işık (2016-11-01) Propylene epoxidation is investigated on RuO2(110) and oxygen added RuO2-O-ot(110) surfaces by periodic DFT computational method. The desired product propylene oxide (PO) as well as the undesired products acetone (AC) or propionaldehyde (PA) form on both surfaces through either surface intermediate oxometallopropylene (OMMP) or direct oxygen insertion mechanisms. On RuO2(110) surface, nucleophilic lattice oxygen at bridge position (O-br) favors the stable surface intermediate mechanism where high energy req...
A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface

Soyer, Sezen; Uzun, Alper; Senkan, Selim; Önal, Işık (2006-12-15)

The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V2O5 surface represented by a V2O9H8 cluster was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G** level. The computations indicated that SCR reaction consisted of three main parts. For the first part, ammonia activation on V2O5 was investigated. Ammonia was adsorbed on Bronsted acidic V-OH site as NH4+ species by a non-activated process with an exothermic relati...

Citation Formats

M. F. Fellah and I. Önal, “A Density Functional Study of 1, 1, 5-Tris(4-dimethylaminophenyl)-3-methyl-divinylene,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, pp. 1041–1047, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31012.