Theoretical study on nonlinear optical properties of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole

The first-, second- and third-order nonlinear optical properties of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole in gas phase employing sum-over-states (SOS) method have been calculated for the first time. The ground state molecular structure of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole was obtained by the geometrical optimizations based on the B3LYP/6-31[Formula: see text]G(d) level. The energy of excited states and transition dipole moments between different excited states were obtained by using the time-dependent density functional theory (TDDFT) based on the CAM-B3LYP/Sadlej POL level. Charge transfer during electron excitation was analyzed based on hole and electron distributions. Our calculations showed that the N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole has good nonlinear optical properties and its nonlinear optical properties arise from charge-transfer excitation and local excitation but charge transfer plays the leading role.

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Vibrational spectroscopic study, charge transfer interaction and nonlinear optical properties of l-asparaginium picrate: A density functional theoretical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.159 ◽

2014 ◽

Vol 128 ◽

pp. 781-789 ◽

Cited By ~ 29

Author(s):

Nabil Elleuch ◽

Walid Amamou ◽

Ali Ben Ahmed ◽

Younes Abid ◽

Habib Feki

Keyword(s):

Optical Properties ◽

Charge Transfer ◽

Spectroscopic Study ◽

Theoretical Approach ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Charge Transfer Interaction

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Cylindrical Aggregates of TDBC: Linear and Nonlinear Optical Properties Versus Morphology

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.97-98.201 ◽

2004 ◽

Vol 97-98 ◽

pp. 201-206 ◽

Cited By ~ 4

Author(s):

A. Pugžlys ◽

P.R. Hania ◽

C. Didraga ◽

J. Knoester ◽

K. Duppen

Keyword(s):

Optical Properties ◽

Nonlinear Optical ◽

Dipole Moments ◽

Nonlinear Optical Properties ◽

Exciton Band ◽

Absorption Bands ◽

Linear Absorption ◽

Transition Dipole ◽

Linear And Nonlinear ◽

Double Wall

The linear and nonlinear optical properties of pure 3,3'-bis(3-carboxypropyl)-5,5',6,6'- tetrachloro-1,1'-dioctylbenzimidacarbocyanine (C8O3) aggregates as well as of C8O3 aggregates in the presence of PVA are studied at room temperature. The obtained results reveal that absorption spectra of both aggregates are governed by four absorption bands. Three of these represent transitions having dipole moments oriented parallel to the axis of the aggregate and one oriented perpendicular to it. The two lower energy parallel transitions are found to be weakly coupled which suggests that they represent two excitons located on different walls of the double-wall cylinder. In contrast, the lowest energy parallel transition and the transition having a transition dipole moment oriented perpendicular to the aggregate axis share the same ground state which reveals that they belong to the same exciton band. The manner of modification of the linear absorption with addition of PVA as well as the similarity of the pump-probe spectra of the two investigated aggregates suggests that this exciton band originates from the inner wall of the double-wall cylinder.

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