title: MP2, DFT and ab initio calculations on thioxanthone.
abstract: Density functional theory (DFT), HF and MP2 calculations have been carried out to investigate thioxanthone molecule using the standard 6-31+G(d,p) basis set. The results of MP2 calculations show a butterfly structure for thioxanthone. The calculated results show that the predicted geometry can well reproduce the structural parameters. The predicted vibrational frequencies were assigned and compared with experimental IR spectra. A good harmony between theory and experiment is found. The theoretical electronic absorption spectra have been calculated using CIS method. (13)C and (1)H NMR of the title compound have been calculated by means of B3LYP density functional method with 6-31+G(d,p) basis set. The comparison of the experimental and the theoretical results indicate that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.
authors.affiliation: Department of Chemistry, Faculty of Science, Yasouj University, Yasouj 75918-74831, Iran. salimibeni@mail.yu.ac.ir
authors.forename: Alireza Salimi
authors.initials: AS
authors.lastname: Beni
authors.forename: Alireza Najafi
authors.initials: AN
authors.lastname: Chermahini
authors.forename: Hashem
authors.initials: H
authors.lastname: Sharghi
authors.forename: Setareh Mirzaei
authors.initials: SM
authors.lastname: Monfared
mesh_terms: D000970:Antineoplastic Agents / Q000494:pharmacology; D002244:Carbon / Q000737:chemistry; D002247:Carbon Isotopes / Q000737:chemistry; D002621:Chemistry / Q000379:methods; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D016011:Normal Distribution; D010100:Oxygen / Q000737:chemistry; D011522:Protons; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods; D013455:Sulfur / Q000737:chemistry; D013892:Thioxanthenes / Q000737:chemistry; D014732:Vibration; D044004:Xanthones / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D002247:Carbon Isotopes; D011522:Protons; D013892:Thioxanthenes; D044004:Xanthones; D013455:Sulfur; D002244:Carbon; C484911:thioxanthone; D010100:Oxygen