AM1 treatment of phenylboronic acid esters of glycerol

Date

2004-05-14

Author

Türker, Burhan Lemi

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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 respective types of 1,3-ester.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62265

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.02.031

Collections

Department of Chemistry, Article

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AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60 Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-24) Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported.
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PM3 treatment of some endohedrally Se and H-2 doped C-60 systems Türker, Burhan Lemi (Elsevier BV, 2005-03-17) Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules.
AM 1 treatment of endohedrally hydrogen doped C-56 systems, nH(2)@C-56 Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-07-26) Endohedrally hydrogen doped C-56 systems (nH(2)@C-60, obtained from C-60 structure) have been theoretically investigated at the level of AM 1 (UHF) type quantum chemical treatment. The calculations have indicated that the all structures are stable but endothermic in nature. Also some geometrical and physicochemical properties have been reported.

Citation Formats

B. L. Türker, “AM1 treatment of phenylboronic acid esters of glycerol,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 79–82, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62265.