+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Density-functional theory on the oxidation Potentials and geometry parameters of thioxanthen derivatives: Theory and experiment

, : Density-functional theory on the oxidation Potentials and geometry parameters of thioxanthen derivatives: Theory and experiment. Analytical Letters 40(13): 2574-2588

DFT calculations were performed for 1-fluoro-4-hydroxy-thioxanthen-9-one (FHT) and 1-Hydroxy-3,4-dimethyl-thioxanthen-9-one (HDT). The calculated IR spectrum of FHT and HDT were used for the assignment of IR frequencies that were observed in the experimental IR spectrum. The bond lengths and bond angles for FHT and HDT compounds were optimized at B3LYP/6-31G(d) level of the theory. Cyclic voltammetry of FHT and HDT solutions shows that oxidation electrode potentials of FHT and HDT are 809 and 1214 mV respectively. The electrode potentials were calculated using the solvation energies and the sum of electronic and thermal free energies of FHT and HDT. The theoretical and experimental values of the electrode potentials for the studied compounds are in excellent agreement.


DOI: 10.1080/00032710701585115

Other references

Tyson, T.R., 2000: The Internet: tomorrow's portal to non-traditional health care services. It is not at all surprising that people are not enamored of hospitals, as they are almost always associated with negatives such as pain, loss of mobility, and high cost. On a less emotional level, hospitals are perceived as big businesses, and con...

Fadel, J.; Deutch, A.Y., 2002: Orexin regulation of catecholamine release in prefrontal cortex. Orexin-containing neurons of the lateral hypothalamus and perifornical area play crucial roles in arousal and feeding. Midbrain dopamine (DA) and brainstem norepinephrine (NE) neurons are classical components of the reticular activating system. Th...

Rioseras Garcia, M.J.; Hernando Huelmo, J.M., 1994: Theoretical study of the metacyclophanes anti-benzo metacyclophan-1-ene, trans-12c,12d-dihydrobenzo pyrene, and benzo pyrene. Journal of Organic Chemistry 59(8): 2135-2137

Plumb, R.T.; Turner, R.H., 1972: Scanning electron microscopy of Erysiphe graminis. Studies on the infection process by conidia of E. g. f.sp. tritici on wheat are described.

Daoud I.S.; Herbert I.V., 1982: Isolation of 2 lipo protein antigens from the metacestodes of taenia hydatigena and taenia multiceps and their evaluation in sero diagnosis. Two identical host contaminant-free lipoprotein antigens were isolated from the metacestodes of T. hydatigena and T. multiceps, of which antigen 1 was more reactivie than antigen 2. These antigens appear to be identical with antigns B and A, respe...

Cha, Y-Hee., 2013: Migraine a risk factor for SSNHL. Cephalalgia 33(2): 77-79

Reis H.E., 1987: Differential diagnosis of irritable bowel syndrome. Allergologie 10(6): 235-241

Kardesoglu, E.; Isilak, Z.; Uz, O.; Celik, T., 2011: Electrocardiographic evaluation of successful reperfusion: Time to revisit. Cardiology Journal 18(1): 114-5; Author Reply 116

Foo, K.; Gebski, V.; Yeghiaian-Alvandi, R.; Foroudi, F.; Cakir, B., 2005: Outcome following radiotherapy for loco-regionally recurrent non-small cell lung cancer. Local and regional recurrence of non-small cell lung cancer is reported to occur in 13-20% of treatment failures after resection. Reported post-recurrent median survival following radiotherapy ranges from 9 to 14 months. This study examines surviv...

Resta, L.; Maiorano, E.; Zito, F.A.; Faggiano, F.; Loizzi, P.; Ferreri, R.; Borraccino, V.; Conte, R.; Lucisano, F., 1988: Multifocal extraovarian serous carcinoma. A histochemical and immunohistochemical study. Three cases of multifocal extraovarian serous carcinoma are presented. This rare, interesting tumor is characterized by a peritoneal carcinosis with ascites and by a histological pattern similar to one of the ovarian serous carcinoma without prima...