The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations

Alexander V. Zakharov; Sergey A. Shlykov; Natalia V. Bumbina; Elena A. Danilova; Alexander V. Krasnov; Mikhail K. Islyaikin; Georgy V. Girichev

doi:10.1039/B804308F

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations†

Alexander V. Zakharov,*^a Sergey A. Shlykov,^a Natalia V. Bumbina,^b Elena A. Danilova,^b Alexander V. Krasnov,^a Mikhail K. Islyaikin^b and Georgy V. Girichev^a

Author affiliations

* Corresponding authors

^a Department of Physics, Ivanovo State University of Chemistry and Technology, Engelsa 7, Russian Federation
E-mail: a_zakharov@isuct.ru
Fax: +7 4932 417995
Tel: +7 4932 359874

^b Department of Fine Organic Synthesis, Ivanovo State University of Chemistry and Technology, Engelsa 7, Russian Federation
E-mail: islyaikin@isuct.ru
Fax: +7 4932 417742
Tel: +7 4932 417742

Abstract

The molecular structure of a macrocycle with a 24-membered ring, a thiadiazole-containing expanded heteroazaporphyrinoid, has been, for the first time, directly characterised by a synchronous gas electron diffraction and mass spectrometric experiment and DFT calculations; the molecule has the equilibrium structure of C_3h symmetry with a planar macrocycle.

$Graphical abstract: The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations$

Download options Please wait...

Supplementary files

Experimental and theoretical molecular intensity curves and radial distribution curves, Cartesian coordinates and energies of the optimised structures of 1 and 2 yielded by DFT calculations PDF (360K)

Article information

DOI: https://doi.org/10.1039/B804308F
Article type: Communication
Submitted: 12 Mar 2008
Accepted: 28 Apr 2008
First published: 09 Jun 2008

Download Citation

Chem. Commun., 2008, 3573-3575

Permissions

Request permissions

The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations

A. V. Zakharov, S. A. Shlykov, N. V. Bumbina, E. A. Danilova, A. V. Krasnov, M. K. Islyaikin and G. V. Girichev, Chem. Commun., 2008, 3573 DOI: 10.1039/B804308F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

Chemical Communications

The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations†

Abstract

Supplementary files

Article information

Download Citation

Permissions

The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations

Social activity

Search articles by author

Spotlight

Advertisements