The C–Cl⋯π interactions inside supramolecular nanotubes of hexaethynylhexamethoxy[6]pericyclyne
Literature Information
Roman I. Zubatyuk, Viktoriya V. Dyakonenko
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.
Recommended Journals

Journal of Heterocyclic Chemistry

Organic Preparations and Procedures International

Proceedings of the National Academy of Sciences of the United States of America

Science

Molecular Pharmacology

Helvetica Chimica Acta

Journal of Catalysis

Russian Chemical Reviews

Israel Journal of Chemistry

Pharmacological Reviews
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
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
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
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
DOI: 10.1039/C5CP00548E
Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights
Manh-Thuong Nguyen, Nicola Seriani, Ralph Gebauer
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
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
DOI: 10.1039/C5CP01860A
C–O cleavage of aromatic oxygenates over ruthenium catalysts. A computational study of reactions at step sites
Alexander Genest, Armando Borgna
DOI: 10.1039/C5CP01027F
Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
Wallace D. Derricotte, Francesco A. Evangelista
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
DOI: 10.1039/C5CP00752F
You might also like
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 ...
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...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
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...
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...
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 ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
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...
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...
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...
Source Journal
Physical Chemistry Chemical Physics

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.


![(3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure (3R,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-10-(hydroxymethyl)-4,4,7a,10,13a,15b-hexamethyl-1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-5H-naphtho[2',1':4,5]cyc
lohepta[1,2-a]naphthalen-5-one structure](https://static.chemtradehub.com/structs/538/53800-21-8-9f18.webp)

![3-[(3R,4R)-3-[(6-aminopyrimidin-4-yl)-methyl-amino]-4-methyl-1-piperidyl]-3-oxo-propanenitrile structure 3-[(3R,4R)-3-[(6-aminopyrimidin-4-yl)-methyl-amino]-4-methyl-1-piperidyl]-3-oxo-propanenitrile structure](https://static.chemtradehub.com/structs/164/1640971-60-3-83a4.webp)