The C–Cl⋯π interactions inside supramolecular nanotubes of hexaethynylhexamethoxy[6]pericyclyne

Literature Information

Publication Date 2011-03-14
DOI 10.1039/C0CP02666B
Impact Factor 3.676
Authors

Roman I. Zubatyuk, Viktoriya V. Dyakonenko


View Original

Abstract

Model complexes of hexaethynylhexamethoxy[6]pericyclyne (HM6P) molecules, with or without dichloromethane (DCM) guests, have been calculated at the M05-2X/6-311G(d,p) DFT level. Analysis of nonbonding interactions shows that the cohesion of the supramolecular tubular assemblies previously observed in the crystal state, relies mainly on C–H⋯O hydrogen bonds between axial ethynyl and equatorial methoxy substituents of stacked HM6P C18 macrocycles in a cyclohexane-like chair conformation. The intrinsic binding energy of one HM6P molecule with two neighbors is calculated to be more than 40 kcal mol−1. The inner channel of the stacks (of ca. 8 Å diameter) are suitable for hosting DCM molecules. Using the Atoms In Molecules (AIM) theory, the interaction between DCM molecules and surrounding triple bonds is analyzed in terms of σ-hole-directed C–Cl⋯π halogen bonds. A σ-hole-directed Cl⋯Cl interaction between two chlorine atoms of different DCM molecules is also evidenced.

Related Literature

Phonon-assisted energy back transfer-induced multicolor upconversion emission of Gd2O3:Yb3+/Er3+ nanoparticles under near-infrared excitation

Jun Liu, Huawei Deng, Zhanyun Huang, Yueli Zhang, Dihu Chen, Yuanzhi Shao

2015-05-05 Paper

DOI: 10.1039/C5CP01632K

Unraveling the effect of polymer dots doping in inverted low bandgap organic solar cells

Xinyuan Zhang, Chunyu Liu, Jinfeng Li, Yeyuan He, Zhiqi Li, Hao Li, Liang Shen, Wenbin Guo, Shengping Ruan

2015-05-19 Paper

DOI: 10.1039/C5CP01722J

Low-temperature VUV photoluminescence and thermoluminescence of UV excited afterglow phosphor Sr3AlxSi1−xO5:Ce3+,Ln3+ (Ln = Er, Nd, Sm, Dy and Tm)

Hongde Luo, Adrie J. J. Bos, Anna Dobrowolska, Pieter Dorenbos

2015-05-13 Paper

DOI: 10.1039/C5CP01710F

Tuning the crystalline and mesophase structure of olefin block copolymer through self-nucleation and annealing treatments

Jiashu Fan, Qinglong Zhang, Jiachun Feng

2015-05-19 Paper

DOI: 10.1039/C5CP00548E

Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights

Manh-Thuong Nguyen, Nicola Seriani, Ralph Gebauer

2014-11-28 Paper

DOI: 10.1039/C4CP04308A

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

Leon Freitag, Stefan Knecht, Sebastian F. Keller, Mickaël G. Delcey, Thomas Bondo Pedersen, Roland Lindh, Markus Reiher, Leticia González

2015-03-10 Paper

DOI: 10.1039/C4CP05278A

Europium(ii)-activated oxonitridosilicate yellow phosphor with excellent quantum efficiency and thermal stability – a robust spectral conversion material for highly efficient and reliable white LEDs

Le Wang, Hong Zhang, Xiao-Jun Wang, Benjamin Dierre, Takayuki Suehiro, Takahashi Takeda, Naoto Hirosaki

2015-05-12 Paper

DOI: 10.1039/C5CP01860A

Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

Wallace D. Derricotte, Francesco A. Evangelista

2015-01-27 Paper

DOI: 10.1039/C4CP05509H

Interfacial thermal transport and structural preferences in carbon nanotube–polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

Mohammad Reza Gharib-Zahedi, Mohsen Tafazzoli, Michael C. Böhm, Mohammad Alaghemandi

2015-04-23 Paper

DOI: 10.1039/C5CP00752F

You might also like

Compound Q&A

How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?

2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...

615-45-22-Methylbenzene-1,4-...
Compound Q&A

Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...

132747-20-7(1S,4S)-2,5-Diazabic...
Compound Q&A

What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?

(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...

871826-15-2(6-Chloropyridazin-3...
Compound Q&A

What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?

2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...

77772-72-62-Fluoro-3-methylphe...
Compound Q&A

What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?

When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...

177476-75-43-Methoxy-4-nitroben...
Compound Q&A

What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?

When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...

211949-57-4[1,3]Oxazolo[4,5-b]p...
Compound Q&A

What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?

4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...

90347-86-74-Ethynylbenzamide
Compound Q&A

What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?

3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...

186822-57-13-(2-Ethylphenyl)-2-...
Compound Q&A

What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?

(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...

500912-19-6(2-Fluoro-6-methoxyp...
Compound Q&A

What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?

Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...

102196-18-92-[4-(Hydroxymethyl)...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.