Theoretical study on amphi-ionophorability of peptide nanorings

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volumn 46, Issue 11, 2007, Pages 7586-7595

  Yamada, Tesuo ^a   Takechi, Kazumasa ^a   Nakanishi, Tsutomu ^a   Okamoto, Hajime ^a   Takeda, Kyozaburo ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

Ab initio calculation; Amphi ionohophore; Anions of halogens; Cation of alkali metals and alkali earth metals; CIS; Electronic and molecular structures; Excitonic structure; Ion chelate compound; Peptide nanoring; UHF

Indexed keywords

ALKALI METALS; AMINO ACIDS; DEFORMATION; ELECTRONIC STRUCTURE; GROUND STATE; HALOGEN COMPOUNDS; MOLECULAR STRUCTURE; OPTIMIZATION; PEPTIDES; PHOTOEXCITATION;

AB INITIO CALCULATIONS; EXCITONIC STRUCTURE; ION CHELATE COMPOUNDS; IONOHOPHORES; PEPTIDE NANORING;

NANORINGS;

EID: 35948973972     PISSN: 00214922     EISSN: 13474065     Source Type: Journal    
DOI: 10.1143/JJAP.46.7586     Document Type: Article

References (13)

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7. In order to estimate the actual bore size of PNR, we define the internal diameter as follows. We calculated several atomic distances from the molecular center to any of the ring skeleton atoms, and subtracted the van der Waals radius of the corresponding atom from the calculated atomic distance. Then, we defined the internal radius (diameter) by finding the smallest one.
8. + and 6PNR is more remarkable as shown in Fig. 5.
9. + is +0.63.
10. We carried out the R(O)HF/6-31G** calculations for the isolated anion and cations and obtained their electronic structures preliminarily. The energy difference between the 2s and 2p AOs of the F- cation is 1.5 times larger than that of the atomistic F, whereas those between 3s and 3p AOs and between 4s and 4p AOs are reduced in C1 and Br atoms.
11. The present "requantumization" in MOs means that a periodic boundary condition causes a "zone folding" in the Brillouin zone under the electronic band scheme. When this periodic boundary condition occurs in a closed ring, eigenstates should be folded into the center of the Brillouin zone so as to be MO states.
12. The UHF excited state has been calculated using the basis set of 631G** whereas the UHF excited state has been calculated using that of 6-31G. Accordingly, the direct comparison between the numerical values is not suitable.
13. The potential term, increases by 18.325 hartree whereas the decreases in kinetic, interelectron and interneuclear repulsion terms are 0.481, 8.807, and 9.034 hartree, respectively. However, these values should not be compared directly with those of the ground state, because the computation for the ground state was carried out by HF/6-31G** calculation whereas those for the excited states were performed by CIS/6-31G calculation.