• Dr.Anitha Rexalin Devaraj
• J.Geethapriya
• M.Arivazhagan

Benzene is a clear, colorless, non-corrosive and highly flammable liquid with a sweet odour. Benzene is mostly widely-produced derivatives include styrene, which is used to make polymers and plastics. Benzene is also used to make some types of rubbers, lubricants, dyes, detergents, drugs and pesticides. Interestingly, dinitrobenzene belongs to the group of organic halogen compounds and used in the fumigant and insecticide, solvent, chemical intermediate to manufacture dyes, agrochemical, pharmaceuticals and other organic synthesis. As a continuation of the recent studies on structural and theoretical investigations of some substituted benzene derivatives, the main aspects of this investigation are: Structural analysis, molecular geometries and vibrational spectra of 1,5-difluoro-2,4-dinitrobenzene (DFDNB) and 1-chloro-2,4-dinitrobenzene (CDNB) are calculated by applying density functional theory (DFT) and ab initio (HF) computations and HOMO–LUMO, NBO analyses have been used to give more information regarding charge transfer within the molecules.

DFT; NBO; HOMO-LUMO; FT-IR; FT-Raman

"ANALYSES OF MOLECULAR STRUCTURE, VIBRATIONAL SPECTRA, NBO, HOMO-LUMO AND NLO STUDIES OF 1,5-DIFLUORO-2,4-DINITROBENZENE AND 1-CHLORO-2,4-DINITROBENZENE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 1, page no.428-467, January-2019, Available :http://www.jetir.org/papers/JETIR1901761.pdf

"ANALYSES OF MOLECULAR STRUCTURE, VIBRATIONAL SPECTRA, NBO, HOMO-LUMO AND NLO STUDIES OF 1,5-DIFLUORO-2,4-DINITROBENZENE AND 1-CHLORO-2,4-DINITROBENZENE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 1, page no. pp428-467, January-2019, Available at : http://www.jetir.org/papers/JETIR1901761.pdf