New luminescent 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile: synthesis, crystal structure, DFT and photophysical studies.

Ahipa, T N; Kamath, Pooja R; Kumar, Vijith; Adhikari, Airody Vasudeva

Ahipa, T N; Kamath, Pooja R; Kumar, Vijith; Adhikari, Airody Vasudeva.

Afiliación

Ahipa TN; Department of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore 575 025, India.
Kamath PR; Department of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore 575 025, India.
Kumar V; Solid State Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India.
Adhikari AV; Department of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore 575 025, India. Electronic address: avachem@gmail.com.

Spectrochim Acta A Mol Biomol Spectrosc ; 124: 230-6, 2014 Apr 24.

Article en En | MEDLINE | ID: mdl-24486867

RESUMEN

In the current communication, we report the synthesis, spectroscopic, crystal structure, DFT and photophysical studies of a new nicotinonitrile derivative, viz. 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile (2) as a potential blue light emitting material. The compound 2 was synthesized in good yield via a simple route. The acquired spectral and elemental analysis data were in consistent with the chemical structure of 2. The single crystal study further confirms its three dimensional structure, molecular shape, and nature of short contacts. Its DFT calculations reveal that compound 2 possesses a non-planar structure and its theoretical IR spectral data are found to be in accordance with experimental values. In addition, its UV-visible and fluorescence spectral measurements prove that the compound exhibits good absorption and fluorescence properties. Also, it shows positive solvatochromic effect when the solvent polarity was varied from non-polar to polar.

Asunto(s)

Luz; Luminiscencia; Modelos Moleculares; Nitrilos/química; Nitrilos/síntesis química; Teoría Cuántica; Cristalografía por Rayos X; Electricidad; Espectrometría de Masas; Conformación Molecular; Espectroscopía de Protones por Resonancia Magnética; Solventes/química; Espectrometría de Fluorescencia; Espectrofotometría Ultravioleta; Espectroscopía Infrarroja por Transformada de Fourier

Palabras clave

Crystal structure; DFT calculation; Fluorescence; Nicotinonitrile; Solvatochromism

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Modelos Moleculares / Luminiscencia / Luz / Nitrilos Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2014 Tipo del documento: Article País de afiliación: India Pais de publicación: Reino Unido

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