{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["1283"],"submitter":["Ansari SM"],"pubmed_abstract":["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, <sup>13</sup>C and <sup>1</sup>HNMR, 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<sup>-1</sup>. The Potential Energy Distribution (PED) assignments of the vibrational modes were used to determine the geometrical dimensions, energies, and wavenumber"],"journal":["Journal of molecular structure"],"pagination":["135256"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9975501"],"repository":["biostudies-literature"],"pubmed_title":["Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management."],"pmcid":["PMC9975501"],"pubmed_authors":["Bhat MU","Reshi NUD","Javed S","Shah BA","Ansari SM","Khanum G","Rizvi MA","Ganie MA"],"additional_accession":[]},"is_claimable":false,"name":"Studies towards investigation of Naphthoquinone-based scaffold with crystal structure as lead for SARS-CoV-19 management.","description":"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, <sup>13</sup>C and <sup>1</sup>HNMR, 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<sup>-1</sup>. The Potential Energy Distribution (PED) assignments of the vibrational modes were used to determine the geometrical dimensions, energies, and wavenumber","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Jul","modification":"2026-05-29T00:03:51.143Z","creation":"2024-11-09T21:04:07.697Z"},"accession":"S-EPMC9975501","cross_references":{"pubmed":["36910907"],"doi":["10.1016/j.molstruc.2023.135256"]}}