Some boric acid esters of glycerol - An ab initio treatment

Türker, Burhan Lemi
Some neutral acyclic and cyclic boric acid-glycerol esters and the corresponding alkoxide complexes of these cyclic esters have been treated quantum chemically at the level of 6-311G* (RHF, with and without MP2 correlation). Possible routes for the acyclic monoesters to the cyclic diesters are discussed. The terminal acyclic monoester is found to be more stable than the isomer with the internal ester group. Among the cyclic diesters, it is found that a six-membered ring is favoured energetically over the ester possessing a five-membered ring.


Topological constraints on HMO heteroatom parameters
Türker, Burhan Lemi (1997-01-01)
Within the Huckel molecular orbital framework, the effect of topological factors on the selection of heteroatom parameters for heteroconjugated systems is discussed.
Structural and electronic properties of borazine cyclacenes
Erkoç, Şakir (2001-05-04)
The structural and electronic properties of borazine cyclacenes (BNn) have been investigated by performing semiempirical molecular orbital self-consistent field calculations at the level of AM1 method within the RHF formulation. It has been found that as the number of borazine rings increases in the arenoid belt the structures become more exothermic.
Structural and electronic properties of PFOS and LiPFOS
Erkoç, Şakir; Erkoc, F (2001-08-13)
The structural and electronic properties of perfluorinated surfactants perfluorooctane sulfonate (PFOS) and lithium perfluorooctane sulfonate (LiPFOS) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of AM I calculations. The optimized structure and the electronic properties of the molecules are obtained. (C) 2001 Elsevier Science BN. All rights reserved.
Structural and mechanical investigations of magnesium and fluoride doped nano calcium phosphates
Sun, Zehra Pınar; Evis, Zafer; Department of Micro and Nanotechnology (2009)
The aim of this study was to investigate the microstructure and mechanical properties of pure and Mg2+ and F- doped nano-calcium phosphate (CaP) powders, which were synthesized by precipitation method. After the drying and calcination processes, the samples were sintered at 1100ºC for 1 hour. High densities were achieved except for the 7.5 % mole Mg doped samples. Microstructure of the CaPs were investigated by X- ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Mi...
The effect of para-cyclophane structure on cyclacenes
Türker, Burhan Lemi (2000-02-01)
Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes.
Citation Formats
B. L. Türker, “Some boric acid esters of glycerol - An ab initio treatment,” INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, pp. 1339–1344, 2006, Accessed: 00, 2020. [Online]. Available: