International Journal of
Physical Sciences

  • Abbreviation: Int. J. Phys. Sci.
  • Language: English
  • ISSN: 1992-1950
  • DOI: 10.5897/IJPS
  • Start Year: 2006
  • Published Articles: 2533

Full Length Research Paper

Theoretical study on structural and electronic properties of 4-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-1-ol and 1-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-2-ol using density functional theory (DFT)

Bello Isah Adewale and Semire Banjo*
Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P. M. B. 4000, Ogbomoso, Oyo state, Nigeria
Email: [email protected]

  •  Accepted: 19 July 2013
  •  Published: 09 August 2013

Abstract

In this work, the structural and electronic properties of 4-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-1-ol (ortho-OH) and 1-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-2-ol (para-OH) using density functional theory (DFT) were presented. The calculated vibrational frequencies were compared very well with experimental. The total energy for the isomers A and B were -4277242.55 and -4277216.21 kJ/mol respectively; thus structural relaxation was observed in isomer A which resulted into extra thermodynamic stability over isomer B by 26.34 kJ/mol. 13C and 1H NMR chemical shifts for two isomers were calculated and compared. Electrophilicity index revealed that isomer A would be mote reactive towards nucleophiles more than isomer B.

 

Key words: 4-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-1-ol, 1-[(E)-[4-(trifloromethyl)-1,3-benzothiazol-2-yl]azo]naphthalen-2-ol, electronic properties, density functional theory (DFT).