biostudies-literatureUnknown1283Ansari SMIn this work, 1-(4-bromophenyl)-2a,8a-dihydrocyclobuta[<i>b</i>]naphthalene-3,8‑dione (1-(4-BP)DHCBN-3,8-D) has been characterized by single crystal X-ray to get it's crystal structure with R(all data) - R1 = 0.0569, wR2 = 0.0824, ¹³C and ¹HNMR, as well as UV-Vis and IR spectroscopy. Quantum chemical calculations via DFT were used to predict the compound structural, electronic, and vibrational properties. The molecular geometry of 1-(4-BP)DHCBN-3,8-Dwas optimized utilizing the B3LYP functional at the 6-311++<i>G</i>(d,p) level of theory. The Infrared spectrum has been recorded in the range of 4000-550 cm^-1. The Potential Energy Distribution (PED) assignments of the vibrational modes were used to determine the geometrical dimensions, energies, and wavenumberJournal of molecular structure135256https://www.ebi.ac.uk/biostudies/studies/S-EPMC9975501biostudies-literatureStudies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management.PMC9975501Bhat MUReshi NUDJaved SShah BAAnsari SMKhanum GRizvi MAGanie MAfalseStudies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management.In this work, 1-(4-bromophenyl)-2a,8a-dihydrocyclobuta[<i>b</i>]naphthalene-3,8‑dione (1-(4-BP)DHCBN-3,8-D) has been characterized by single crystal X-ray to get it's crystal structure with R(all data) - R1 = 0.0569, wR2 = 0.0824, ¹³C and ¹HNMR, as well as UV-Vis and IR spectroscopy. Quantum chemical calculations via DFT were used to predict the compound structural, electronic, and vibrational properties. The molecular geometry of 1-(4-BP)DHCBN-3,8-Dwas optimized utilizing the B3LYP functional at the 6-311++<i>G</i>(d,p) level of theory. The Infrared spectrum has been recorded in the range of 4000-550 cm^-1. The Potential Energy Distribution (PED) assignments of the vibrational modes were used to determine the geometrical dimensions, energies, and wavenumber2023-01-01T00:00:00Z2023 Jul2026-05-29T00:03:51.143Z2024-11-09T21:04:07.697ZS-EPMC99755013691090710.1016/j.molstruc.2023.135256