On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2and DABCO⋯I2complexes-Reference-Cited by-同舟云学术

On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid⋯I2and DABCO⋯I2complexes

Published:2014 Issue:14 Volume:16 Page:6679-6686
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Deepa Palanisamy¹²³,Sedlak Robert¹²³,Hobza Pavel¹²³⁴⁵

Affiliation:

1. Institute of Organic Chemistry and Biochemistry

2. Academy of Sciences of the Czech Republic

3. Flemingovo nám. 2, Czech Republic

4. Regional Centre of Advanced Technologies and Materials

5. Department of Physical Chemistry

Abstract

The stabilisation energies of the crystal structures of 1,3-dithiole-2-thione-4-carboxyclic acid⋯I₂and DABCO⋯I₂complexes determined by the CCSD(T)/CBS method are very large and exceed 8 and 15 kcal mol⁻¹, respectively.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP00055B

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5. Halogen bonding and other σ-hole interactions: a perspective

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