• Dr. A. Manimaran
• Senthilkumar T
• V.D. Nadhiya
• K. Saminathan

A structure investigations of Brompheniramine or Dexbrompheniramine maleate viz., the geometry structure optimization, frequencies (IR), NMR, electronic character, frontier molecular orbital (HOMO-LUMO) and first static hyperpolarizability (tot) studies of reported compound were calculated using DFT with B3LYP/6-311G(d,p) level of theory in gas phase and DMSO solvent. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule and from the molecular electrostatic potential (MEP), the molecular stability and bond strength have been explained. In addition to that to find the influence of energy gap (∆Egap) between the HOMO-LUMO orbitals on the first static hyperpolarizability (tot), was calculated the ∆Egap for all the Brompheniramine compound and the results revealed that the smaller HOMO-LUMO ∆Egap is, larger be the tot is.

Brompheniramine, DFT, HOMO-LUMO, MEP, (∆Egap), first static hyperpolarizability (tot)

"Developing novel potent Anti-Histamine H1 receptor antagonists: A DFT Study ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.442-453, June 2019, Available :http://www.jetir.org/papers/JETIR1907D67.pdf

"Developing novel potent Anti-Histamine H1 receptor antagonists: A DFT Study ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp442-453, June 2019, Available at : http://www.jetir.org/papers/JETIR1907D67.pdf