Spectroscopic and DFT-based computational studies on the molecular electronic structural characteristics and the third-order nonlinear property of an organic NLO crystal: ( E )- N ′-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide
| Autor: | S. Prabu, Lynnette Joseph, P. Srinivasan, J. Balaji, D. Sajan, V. Sasikala |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Hydrogen bond
Chemistry Atoms in molecules General Physics and Astronomy Hyperpolarizability Crystal growth 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Crystal Computational chemistry Intramolecular force Physical chemistry Z-scan technique Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Natural bond orbital |
| Zdroj: | Chemical Physics Letters. 674:11-27 |
| ISSN: | 0009-2614 |
| Popis: | Single crystals of ( E )- N ′-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide (CBMBSH) have been grown by slow evaporation crystal growth method. The structure stabilizing intramolecular donor-acceptor interactions and the presence of the N H⋯O, C H⋯O and C H⋯C(π) hydrogen bonds in the crystal were confirmed by vibrational spectroscopic and DFT methods. The linear optical absorption characteristics of the solvent phase of CBMBSH were investigated using UV–Vis-NIR spectroscopic and TD-DFT approaches. The 2PA assisted RSA nonlinear absorption and the optical limiting properties of CBMBSH were studied using the open-aperture Z-scan method. The topological characteristics of the electron density have been determined using the quantum theory of atoms in molecules method. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect