• D.Vijay
• Asim Kumar Das
• B N Rajasekhar
• A.Veeraiah

Molecular vibrational frequency analyses of benzofuran-2-carbonyl chloride (BCC) were carried out by infrared (IR) and ultraviolet (Uv-Vis) spectrums from Quantum chemical calculations simulated with experimental data. BCC structure is optimized by HF and DFT methods with standard and higher basis sets of 6-311++G**. Scaled quantum mechanical (SQM) force field frequencies and potential energy distributions (PED) were studied with the help of MOLVIB. The first order hyperpolarizability, polarizability and dipole moment were calculated for non-linear optical (NLO) properties. Frontier molecular orbital, natural bond orbital (NBO) and TD-SCF calculated major contributions are presented. Chemical reactivity, ionization potential, global hardness and softness values of the titled compound were reported. Present investigated organic chemical compound having good optical properties and biological importance were found and results are discussed in detailed.

SQM, HF, DFT, FT-IR, UV-Visible spectra.

"QUANTUM CHEMICAL CALCULATIONS AND FT-IR, UV LIGHT INTERACTIONS ON BENZOFURAN-2-CARBONYL CHLORIDE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.169-179, June 2019, Available :http://www.jetir.org/papers/JETIR1907J25.pdf

"QUANTUM CHEMICAL CALCULATIONS AND FT-IR, UV LIGHT INTERACTIONS ON BENZOFURAN-2-CARBONYL CHLORIDE", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp169-179, June 2019, Available at : http://www.jetir.org/papers/JETIR1907J25.pdf