東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Through-bond and through-space inter...

Nystrom, Nicholas Andrew.

Linked to FindBook

Google Book

Amazon

博客來

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

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Through-bond and through-space interactions in a novel class of nonconjugated polyenes./
Author:	Nystrom, Nicholas Andrew.
Description:	189 p.
Notes:	Source: Dissertation Abstracts International, Volume: 54-02, Section: B, page: 0850.
Contained By:	Dissertation Abstracts International54-02B.
Subject:	Chemistry, Physical. -
Online resource:	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.
LDR:02358nam 2200241 a 45 001 926836
005 20110422
008 110422s1992 eng d
035 $a (UnM)AAI9317958
035 $a AAI9317958
040 $a UnM $c UnM
100 1 $a Nystrom, Nicholas Andrew. $3 1250421
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.
590 $a School code: 0178.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
710 2 0 $a University of Pittsburgh. $3 958527
773 0 $t Dissertation Abstracts International $g 54-02B.
790 $a 0178
791 $a Ph.D.
792 $a 1992
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=9317958