Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes

Igor Novak, Leslie Harrison, Wei Li, Branka Kovac

Research output: Contribution to journalArticle

8 Citations (Scopus)
1 Downloads (Pure)

Abstract

The crystal and molecular structure of 1,8-thianaphthalene has been determined and compared with othersingle-atom peribridged naphthalenes (SAPN). The measured CSC angle is 73.06°, which is the smallest bridging angle yet recorded for a SAPN derivative. The ab initio calculations using G3(MP2)//B3LYP method were performed for peribridged naphthalenes in order to determine how the strain of the four-membered ringis influenced by the type of bridge linking 1,8 positions. The electronic structure of 1,8-thia-and1,8-sulfonenaphthalenes has been studied by UV photoelectron spectroscopy. We have tried to identify and distinguish the strain effect on the electronic structure of the naphthalene moiety.
Original languageEnglish
Pages (from-to)2619-2624
Number of pages6
JournalJournal of Physical Chemistry A
Volume111
Issue number13
DOIs
Publication statusPublished - Apr 2007

Fingerprint

Naphthalenes
naphthalene
Molecular structure
Electronic structure
molecular structure
electronic structure
Photoelectron spectroscopy
Ultraviolet spectroscopy
Crystal structure
Derivatives
Atoms
photoelectron spectroscopy
crystal structure
atoms

Cite this

Novak, Igor ; Harrison, Leslie ; Li, Wei ; Kovac, Branka. / Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 13. pp. 2619-2624.
@article{f39567a57720467abc7ed1bd9f38d28d,
title = "Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes",
abstract = "The crystal and molecular structure of 1,8-thianaphthalene has been determined and compared with othersingle-atom peribridged naphthalenes (SAPN). The measured CSC angle is 73.06°, which is the smallest bridging angle yet recorded for a SAPN derivative. The ab initio calculations using G3(MP2)//B3LYP method were performed for peribridged naphthalenes in order to determine how the strain of the four-membered ringis influenced by the type of bridge linking 1,8 positions. The electronic structure of 1,8-thia-and1,8-sulfonenaphthalenes has been studied by UV photoelectron spectroscopy. We have tried to identify and distinguish the strain effect on the electronic structure of the naphthalene moiety.",
keywords = "Open access version available, Electronic structure, Molecular structure, Ring strain",
author = "Igor Novak and Leslie Harrison and Wei Li and Branka Kovac",
note = "Imported on 12 Apr 2017 - DigiTool details were: month (773h) = April; Journal title (773t) = Journal of Physical Chemistry A. ISSNs: 1520-5215;",
year = "2007",
month = "4",
doi = "10.1021/jp0673664",
language = "English",
volume = "111",
pages = "2619--2624",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "13",

}

Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes. / Novak, Igor; Harrison, Leslie; Li, Wei; Kovac, Branka.

In: Journal of Physical Chemistry A, Vol. 111, No. 13, 04.2007, p. 2619-2624.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes

AU - Novak, Igor

AU - Harrison, Leslie

AU - Li, Wei

AU - Kovac, Branka

N1 - Imported on 12 Apr 2017 - DigiTool details were: month (773h) = April; Journal title (773t) = Journal of Physical Chemistry A. ISSNs: 1520-5215;

PY - 2007/4

Y1 - 2007/4

N2 - The crystal and molecular structure of 1,8-thianaphthalene has been determined and compared with othersingle-atom peribridged naphthalenes (SAPN). The measured CSC angle is 73.06°, which is the smallest bridging angle yet recorded for a SAPN derivative. The ab initio calculations using G3(MP2)//B3LYP method were performed for peribridged naphthalenes in order to determine how the strain of the four-membered ringis influenced by the type of bridge linking 1,8 positions. The electronic structure of 1,8-thia-and1,8-sulfonenaphthalenes has been studied by UV photoelectron spectroscopy. We have tried to identify and distinguish the strain effect on the electronic structure of the naphthalene moiety.

AB - The crystal and molecular structure of 1,8-thianaphthalene has been determined and compared with othersingle-atom peribridged naphthalenes (SAPN). The measured CSC angle is 73.06°, which is the smallest bridging angle yet recorded for a SAPN derivative. The ab initio calculations using G3(MP2)//B3LYP method were performed for peribridged naphthalenes in order to determine how the strain of the four-membered ringis influenced by the type of bridge linking 1,8 positions. The electronic structure of 1,8-thia-and1,8-sulfonenaphthalenes has been studied by UV photoelectron spectroscopy. We have tried to identify and distinguish the strain effect on the electronic structure of the naphthalene moiety.

KW - Open access version available

KW - Electronic structure

KW - Molecular structure

KW - Ring strain

U2 - 10.1021/jp0673664

DO - 10.1021/jp0673664

M3 - Article

VL - 111

SP - 2619

EP - 2624

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 13

ER -