AM1 treatment of some prostanoids

Date

2002-10-31

Author

Türker, Burhan Lemi

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Prostaglandins, PGD(2), PGE(2), PGH(2), PGI(2) and thromboxane TXA(2) which are all isomeric to each other were subjected to AM1(RHF) type quantum chemical treatment. PGI(2) was found to be the most stable and most exothermic of all the five, whereas PGH2 stands for the least stable and the least exothermic. Some calculated properties of these structures were also reported.

Subject Keywords

Prostaglandins, Prostanoids, Thromboxanes, PGD(2), PGE(2), PGH(2), PGI(2), TXA(2)

URI

https://hdl.handle.net/11511/62302

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00427-x

Collections

Department of Chemistry, Article

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AM1 treatment of azacyclophanes Türker, Burhan Lemi (Elsevier BV, 2002-05-17) AM1 type semiempirical quantum chemical calculations on various mono and diazacyclophanes having 23 and 4 phane-bridges were carried out. The results were related to the Hamiltonicity or non-Hamiltonocity of the corresponding molecular graphs.
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AM1 treatment of phenylboronic acid esters of glycerol Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Phenylboronic acid esters of glycerol, which involve 1,2- and 1,3-sites of glycerol for esterification followed by complex formation with the remaining -OH group of glycerol have been considered for AM1(RHF) type semiempirical quantum chemical calculations, in vacuum as well as in aqueous medium. All the species were found to be stable and exothermic. The stability order among the various species considered was established. 1,2-type ester in vacuum or aqueous medium was found to be more stable than the resp...
AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes Tuerker, Lemi; Guemues, Selcuk (Informa UK Limited, 2006-01-01) Huckel type cyclacenes having R = 3-10 have been subjected to quantum chemical analyses at the level of AM1, MNDO and MINDO/3 (UHF and RHF) type semi-empirical treatments. The structures have been found to be stable but endothermic in nature. No cryptoannulenic effect has been observed when AM1 (UHF) and MNDO (UHF) treatments are used. Whereas MINDO/3 (UHF) and all the RHF type calculations indicated certain degree of cryptoannulenic effect R = 4 through 8 for the heat of formation values. Frontier molecula...

Citation Formats

B. L. Türker, “AM1 treatment of some prostanoids,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 181–187, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62302.