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Through-bond and through-space inter...

Nystrom, Nicholas Andrew.

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Through-bond and through-space interactions in a novel class of nonconjugated polyenes.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Through-bond and through-space interactions in a novel class of nonconjugated polyenes./
作者:	Nystrom, Nicholas Andrew.
面頁冊數:	189 p.
附註:	Source: Dissertation Abstracts International, Volume: 54-02, Section: B, page: 0850.
Contained By:	Dissertation Abstracts International54-02B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=9317958

Through-bond and through-space interactions in a novel class of nonconjugated polyenes.
Nystrom, Nicholas Andrew.

Through-bond and through-space interactions in a novel class of nonconjugated polyenes. - 189 p.

Source: Dissertation Abstracts International, Volume: 54-02, Section: B, page: 0850.

Thesis (Ph.D.)--University of Pittsburgh, 1992.

The electronic structure of a novel class of nonconjugated polyenes with the unifying feature of two opposing layers of parallel $\pi$ bonds is investigated using natural bond orbital analysis. This class of compounds has not been investigated previously. Aside from being theoretically interesting in their own right, the unusual structure of these compounds suggests possible applications in molecular electronics, photonics, and nanotechnology, and also the possibility of sandwiching small ions (e.g. Li$\sp+)$ between the layers, thereby forming organic conductors and semiconductors. Through-space interactions between the $\pi$ and between the $\pi\sp*$ orbitals in this class of compounds are expected to be significant because of the large end-to-end overlap of $\pi$ and $\pi\sp*$ orbitals centered on carbon atoms in different layers. Considerable through-bond interactions are also expected due to the location of $\sigma$ and $\sigma\sp*$ orbitals on bridging carbons and certain hydrogen atoms. Natural bond orbital (NBO) analysis is an ideal method for studying the through-space and through-bond interactions in these compounds because it allows the dissection of individual orbital interactions. Through-space and through-bond coupling between all relevant $\pi$ and $\pi\sp*$ orbitals and other NBOs are examined at the Hartree-Fock level of theory using modest basis sets (STO-3G and 3-21G theory) to avoid errors introduced by NBO orthogonalization tails. Trends in the SCF $\pi$ and $\pi\sp*$ orbital energies, especially the HOMO-LUMO gap, are also examined.Subjects--Topical Terms:

560527
Chemistry, Physical.

Through-bond and through-space interactions in a novel class of nonconjugated polyenes.
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245 1 0 $a Through-bond and through-space interactions in a novel class of nonconjugated polyenes.
300 $a 189 p.
500 $a Source: Dissertation Abstracts International, Volume: 54-02, Section: B, page: 0850.
502 $a Thesis (Ph.D.)--University of Pittsburgh, 1992.
520 $a The electronic structure of a novel class of nonconjugated polyenes with the unifying feature of two opposing layers of parallel $\pi$ bonds is investigated using natural bond orbital analysis. This class of compounds has not been investigated previously. Aside from being theoretically interesting in their own right, the unusual structure of these compounds suggests possible applications in molecular electronics, photonics, and nanotechnology, and also the possibility of sandwiching small ions (e.g. Li$\sp+)$ between the layers, thereby forming organic conductors and semiconductors. Through-space interactions between the $\pi$ and between the $\pi\sp*$ orbitals in this class of compounds are expected to be significant because of the large end-to-end overlap of $\pi$ and $\pi\sp*$ orbitals centered on carbon atoms in different layers. Considerable through-bond interactions are also expected due to the location of $\sigma$ and $\sigma\sp*$ orbitals on bridging carbons and certain hydrogen atoms. Natural bond orbital (NBO) analysis is an ideal method for studying the through-space and through-bond interactions in these compounds because it allows the dissection of individual orbital interactions. Through-space and through-bond coupling between all relevant $\pi$ and $\pi\sp*$ orbitals and other NBOs are examined at the Hartree-Fock level of theory using modest basis sets (STO-3G and 3-21G theory) to avoid errors introduced by NBO orthogonalization tails. Trends in the SCF $\pi$ and $\pi\sp*$ orbital energies, especially the HOMO-LUMO gap, are also examined.
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773 0 $t Dissertation Abstracts International $g 54-02B.
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