The tautomeric forms of a cyclophane system and some of their spectral properties: a theoretical study

Türker, Burhan Lemi
A novel substituted cyclophane system which possesses two ethano and a single vinyl bridges in symmetrical fashion is considered for AM1 (RHF) type semiempirical calculations. The phane decks of this system are actually embedded phenol and benzylideneaniline moieties and they are also the constituents of salicylideneaniline structure which is the simplest photochromic dye. In this way, it has been investigated that how cyclophane structure affects the keto-enol tautomerism and UV-VIS spectra when these chromophores exist in a different structure than salicylideneaniline. The enol and keto forms of the resultant cyclophane system were found to be stable but endothermic being the enol form more favorable. The theoretical UV-VIS spectra of the tautomers were obtained and compared with salicylideneaniline tautomers.


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Katırcıoğlu, Şenay (Elsevier BV, 2004-12-31)
The electronic structure of optimized GanPm(n+m=5, 17, 29, 35) isomers and Ga13P4 cluster in SiO2 matrix and sodalite cage has been studied by Hartree-Fock theory to find out the effect of cluster size and Ga-O bonds on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap of Gal? clusters can be regulated by both the cluster size and the Ga-O interface satisfied by either SiO2 matrix or sodalite cage. The energy gap between LUMO and HOMO of Ga13P4 (in sodalite) cluster has ...
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A new approximation formalism is applied to study the bound states of the Hellmann potential, which represents the superposition of the attractive Coulomb potential -a/r and the Yukawa potential bexp(-delta r)/r of arbitrary strength h and screening parameter delta. Although the analytic expressions for the energy eigenvalues E(n,l) yield quite accurate results for a wide range of n, f in the limit of very weak screening, the results become gradually worse as the strength b and the screening coefficient 6 i...
The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X=Si and Ge) half-Heusler metallics in , and structural phases: an ab initio study
ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN; Ellialtioglu, Recai (Informa UK Limited, 2017-01-01)
PdCoX (X=Si and Ge) alloys which are XYZ type half-Heusler alloys and also have face centred cubic MgAgAs-type structure which conforms to space group, have been investigated in different atomic arrangements which are called , and phases, using local spin density approximation in the density functional theory as implemented in VASP (Vienna Ab Initio Simulation Package) software. Both of the alloys are considered in ferromagnetic order. After the investigation of stable structural phase for these alloys, the...
An AM1 study on C-60@C-180 system
Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-04-09)
AM1 type (RHF) semi-empirical calculations are performed on endohedrally C-60 doped C-180 structure to examine the electronic and structural properties. The molecule is found to be stable but endothermic in nature.
The positional effect of dodecagonal holes on C-56 structure
Türker, Burhan Lemi (Elsevier BV, 2004-05-14)
Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
Citation Formats
B. L. Türker, “The tautomeric forms of a cyclophane system and some of their spectral properties: a theoretical study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 133–141, 2003, Accessed: 00, 2020. [Online]. Available: