Abstract
The FT-IR spectra of 1,4-dibromo-2,5-dimethoxybenzene is recorded in the region 4000–400 cm−1 and FT-Raman is recorded in the region 3500–100 cm−1. The observed frequencies are matched with the density functional theory (DFT) calculations using Gaussian software. The detailed vibrational assignments are calculated using VEDA program. DFT is also used to calculate non-linear optical (NLO) properties and natural bond analysis (NBO). The entropy, enthalpy and heat capacity are calculated at different temperatures. Mulliken charge distribution along with molecular electrostatic potential (MEP) surfaces are also characterized. Reduced density gradient (RDG) analysis is carried out to study non covalent interactions of the molecule.
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Teotia, J., Annu, Rathi, I., Bhardwaj, S., Uppadhayay, R.K., Garg, A. (2022). Vibrational (FT-IR and FT-Raman) Spectroscopic Investigations, NLO, NBO and MEP Analysis of 1,4-Dibromo-2,5-Dimethoxybenzene by DFT. In: Singh, V., Sharma, R., Mohan, M., Mehata, M.S., Razdan, A.K. (eds) Proceedings of the International Conference on Atomic, Molecular, Optical & Nano Physics with Applications. Springer Proceedings in Physics, vol 271. Springer, Singapore. https://doi.org/10.1007/978-981-16-7691-8_43
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