The nature of the C–Cl⋯Cl–C intermolecular interactions found in molecular crystals: a general theoretical-database study covering the 2.75

The nature of the C–Cl⋯Cl–C intermolecular interactions found in molecular crystals: a general theoretical-database study covering the 2.75–4.0 Å range

Published:2014 Issue:35 Volume:16 Page:8232-8242
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Capdevila-Cortada Marçal¹²³⁴,Castelló Júlia¹²³⁴,Novoa Juan J.¹²³⁴

Affiliation:

1. Departament de Química Física and IQTCUB

2. Facultat de Química

3. Universitat de Barcelona

4. 08028 Barcelona, Spain

Abstract

An exhaustive study of the nature of the C–Cl⋯Cl–C interactions found in crystals has been carried out at the MP2/aug-cc-pVDZ level using model dimers and a set of 45 dimers with Cl⋯Cl distances in the 2.75–4 Å range.

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CE/C4CE00505H

Reference47 articles.

1. The Crystal Structure and Lattice Energy of Halogen Molecules

2. Intermolecular Forces and the Space Group of Solid Chlorine

3. Comments on the Influence of Intermediate Excitons and Exchange Forces on the Interaction in Molecular Crystals: The Crystal Structure of Chlorine

4. Angular preferences of intermolecular forces around halogen centers: preferred directions of approach of electrophiles and nucleophiles around carbon-halogen bond

5. The nature of halogen.cntdot..cntdot..cntdot.halogen interactions: are short halogen contacts due to specific attractive forces or due to close packing of nonspherical atoms?

Cited by 35 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. An insight into the non-covalent Cl•••Cl interaction in the solid state structure of carboxylate bridged trinuclear mixed valence cobalt(III/II/III) complexes with tetradentate N2O2 donor reduced Schiff base ligands;Polyhedron;2024-06

2. Discerning the Impact of Noncovalent Interactions via Simulated Crystal Growth: A Structural Study of Aromatic Esters;Crystal Growth & Design;2024-03-26

3. Synthesis, crystal structure and Hirshfeld surface analysis of the tetrakis complex NaNdPyr₄(i-PrOH)₂·i-PrOH with a carbacylamidophosphate of the amide type;Acta Crystallographica Section E Crystallographic Communications;2023-11-30

4. The Unconventional Noncovalent Interactions Control: Crystallographic and Theoretical Analyses of the Crystalline Structure of 1,1′‐(1‐Chloro‐4‐methoxyphenyl)dibenzene as a Case Study;ChemistrySelect;2023-09

5. Halogen⋯Halogen Interactions: Nature, Directionality and Applications;Chemistry – An Asian Journal;2023-03-13