Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

Y. Sheena Mary, C. Yohannan Panicker, Thies Thiemann, Mariam Al-Azani, Abdulaziz A. Al-Saadi, C. Van Alsenoy, K. Raju, Javeed Ahmad War, S. K. Srivastava

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

FT-IR and FT-Raman spectra of bis[(E)-anthranyl-9-acrylic]anhydride were recorded and analyzed. The conformational behavior is also investigated. The vibrational wave numbers were calculated using density functional theory (DFT) quantum chemical calculations. The data obtained from wave number calculations are used to assign vibrational bands obtained in Infrared and Raman spectra. Potential energy distribution was done using GAR2PED program. The geometrical parameters are compared with related structures. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using Natural Bonding Orbital (NBO) analysis. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis are used to determine the charge transfer within the molecule. Molecular Electrostatic Potential (MEP) was performed by the DFT method. The calculated first hyperpolarizability of the title compound is comparable with the reported values of similar derivatives and is 4.23 times that of the standard nonlinear optical (NLO) material urea and the title compound and its derivatives are an attractive object for future studies of nonlinear optical properties. To evaluate the in silico antitumor activity of the title compound molecular docking studies were carried out against protein Bcl-xL. The 1H-NMR spectrum is also reported.

Original languageEnglish
Pages (from-to)350-359
Number of pages10
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume151
DOIs
Publication statusPublished - Dec 5 2015

Keywords

  • Anthracene
  • DFT
  • Docking
  • FT-IR
  • FT-Raman

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Fingerprint

Dive into the research topics of 'Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations'. Together they form a unique fingerprint.

Cite this