On the possibility of Si-60 structure - An AM1 treatment

1999-01-01
Türker, Burhan Lemi
A semiempirical treatment at the level of AMI type calculations has been carried out for Si-60 structure and compared with C-60 It has been found that Si-60 is more endothermic and thus less stable. Moreover, silicon substitutional doping on the periphery of hexagonal rings is more destabilizing than the I:ase involving periphery of the pentagonal rings in the structure of C-60.
POLYCYCLIC AROMATIC COMPOUNDS

Suggestions

AM1 treatment of cyclophanes with vinylic bridges
Türker, Burhan Lemi (Informa UK Limited, 1999-01-01)
Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on the cyclophanes having vinylic bridges. The Hamiltonicity of the cyclophanes is introduced. It has been found that within the isomeric set of these endothermic compounds, the least and the most endothermic ones are Hamiltonian and nonHamiltonian, respectively.
Polymerization of 1,2-epoxy-4-epoxyethylcyclohexane
Usanmaz, Ali; Asaid, Adel (Wiley, 1986-12)
Radiation‐induced polymerization of 1,2‐epoxy‐4‐epoxyethylcyclohexane (EECH) has been carried out at different temperatures in solid and liquid states. Activation energy was calculated from Arrhenius plot and ionic mechanism was proposed. Molecular weights for some polymer samples were determined by cryscopic method and compared with their intrinsic viscosities. Cationic polymerization of EECH initiated by BF3 · O(C2H5)2 and anionic polymerization initiated by NaOH are also studied. Two epoxy rings can be o...
Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations
Yıldırım, Erol; Peretic, Matthew J.; Pasquinelli, Melissa A.; Mathers, Robert T. (American Chemical Society (ACS), 2016-10-25)
Partition coefficients (LogP) help to quantify hydrophobicity, which can be used to guide the design of polymer electrolytes with properties. Thus, this study combined synthetic experiments and modeling to produce polyester electrolytes that solubilize lithium salts. These polyester electrolytes were derived from natural sources and polymerized with different ratios of polyols (diglycerol, glycerol, and diethylene glycol) and citric acid in the presence of lithium salts (LiTf and LiTFSI). The Fisher esterif...
On the cryptoannulenic behavior of certain corannulenes
Türker, Burhan Lemi (Informa UK Limited, 1996-01-01)
Cryptoannulenic behavior of certain corannulenes is investigated within the Framework of Huckel molecular orbital theory. It has been found that the cryptoannulenic behavior of the corannulenes studied, generally arises from the type of their individual peripheral rings (4m or 4m + 2) but not from the type of the inner or outer periphery of the whole corannulene system.
Understanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: Computational and experimental study
Sami, Selim; Yıldırım, Erol; Yurtsever, Mine; Yurtsever, Ersin; Yilgor, Emel; Yilgor, Iskender; Wilkes, Garth L. (Elsevier BV, 2014-09-02)
Quantum mechanical calculations (QMC) and dissipative particle dynamics (DPD) siniulations were utilized to understand the nature of the short and long-range hydrogen bonding and its influence on the microphase morphology in segmented polyurethanes and segmented polyureas prepared without chain extenders through the stoichiometric reactions of hydroxy or amine terminated poly(tetramethylene oxide) (PTMO-1000) with 1,4-phenylene diisocyanate (PPDI) and 1,3-phenylene diisocyanate (MPDI). The possibility of lo...
Citation Formats
B. L. Türker, “On the possibility of Si-60 structure - An AM1 treatment,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 119–125, 1999, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62303.