AMI study of Hamiltonian and non-Hamiltonian cyclophanes

Türker, Burhan Lemi
AM1 type semiempirical molecular orbital calculations have been performed on [2(n)] and [3(2)] types of cyclophanes. It has been found that within the isomeric set of these [2(n)]-type endothermic structures the most and the least endothermic ones are non-Hamiltonian and Hamiltonian cyclophanes, respectively. Whereas, the smallest or the largest interfrontier energy gap happens depending on non-Hamiltonian or Hamiltonian nature of the compound.


AM1 treatment of monosilacyclacenes
Türker, Burhan Lemi (Informa UK Limited, 1997-01-01)
Semi-empirical molecular orbital calculations at the level of AM1 type have been performed on Huckel type monosilacyclacenes having arenoid rings (R) of 2-7. Silicon atom at the peri and fusion points of arenoid rings were separately considered for each case of R.
Synthesis of N-substituted Pyrido[4,3-d]pyrimidines for the Large-Scale Production of Self-Assembled Rosettes and Nanotubes
DURMUS, Asuman; Günbaş, Emrullah Görkem; Farmer, Steven C.; Ohnstead, Marilyn M.; MASCAL, Mark; Legese, Belete; Cho, Jae-Young; Beingessner, Rachel L.; Yamazaki, Takeshi; Fenniri, Hicham (2013-11-15)
N-substituted pyrido[4,3-d]pyrimidines are heterocycles which exhibit the asymmetric hydrogen bonding codes of both guanine and cytosine at 60 degrees angles to each other, such that the molecules self-organize unambiguously into a cyclic hexamer, assembled via 18 intermolecular hydrogen bonds. The synthesis is straightforward and can be concluded in six steps from the commercially available malononitrile dimer. X-ray crystallographic analysis of the supermacrocyclic structure shows an undulating disk with ...
AM1 treatment of monogermacyclacenes
Türker, Burhan Lemi (1998-03-01)
Semi-empirical molecular orbital treatment of monogermacyclacenes of two different types has been performed at the level of AM1 type calculations. The effect of germanium substitution is found to be moderately destabilizing but it becomes less pronounced in larger systems. The heats of Formation values of these classes of structures are endothermic and exhibit cryptoannulenic effect. Also some physicochemical properties of monogermacyclacenes have been estimated.
AM1 treatment of Huckel type cyclacenes
Türker, Burhan Lemi (1997-05-30)
Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.
Optical transitions in Si/Ge superlattices
Erkoc, S; Katırcıoğlu, Şenay (1997-02-28)
We have performed self-consistent field calculations of the electronic structure of Si/Ge square-well superlattices within the effective-mass theory. We have computed the optical transition matrix elements involving transitions from the hole states to states in the conduction band, and we have also computed the oscillator strength matrix elements for the transitions between the states in the conduction band. (C) 1997 Elsevier Science S.A.
Citation Formats
B. L. Türker, “AMI study of Hamiltonian and non-Hamiltonian cyclophanes,” INDIAN JOURNAL OF CHEMISTRY SECTION B-ORGANIC CHEMISTRY INCLUDING MEDICINAL CHEMISTRY, pp. 152–155, 1999, Accessed: 00, 2020. [Online]. Available: