Interactions of CO2 with various functional molecules
Literature Information
Han Myoung Lee, Il Seung Youn, Muhammad Saleh, Jung Woo Lee, Kwang S. Kim
The CO2 capturing and sequestration are of importance in environmental science. Understanding of the CO2-interactions with various functional molecules including multi-N-containing superbases and heteroaromatic ring systems is essential for designing novel materials to effectively capture the CO2 gas. These interactions are investigated using density functional theory (DFT) with dispersion correction and high level wave function theory (resolution-of-identity (RI) spin-component-scaling (scs) Möller–Plesset second-order perturbation theory (MP2) and coupled cluster with single, double and perturbative triple excitations (CCSD(T))). We found intriguing molecular systems of melamine, 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD), 7-azaindole and guanidine, which show much stronger CO2 interactions than the well-known functional systems such as amines. In particular, melamine could be exploited to design novel materials to capture the CO2 gas, since one CO2 molecule can be coordinated by four melamine molecules, which gives a binding energy (BE) of ∼85 kJ mol−1, much larger than in other cases.
Recommended Journals

Chemistry Education Research and Practice

Current Opinion in Colloid & Interface Science

New Journal of Chemistry

Organic Process Research & Development

Russian Chemical Bulletin

Journal of Natural Medicines

Russian Journal of General Chemistry

Chemical Communications

Drug Discovery Today

Russian Journal of Coordination Chemistry
Related Literature
From bulk to plasmonic nanoparticle surfaces: the behavior of two potent therapeutic peptides, octreotide and pasireotide
Belén Hernández, Eduardo López-Tobar, Santiago Sanchez-Cortes, Yves-Marie Coïc, Bruno Baron, Alexandre Chenal, Fernando Pflüger, Régis Cohen, Mahmoud Ghomi
DOI: 10.1039/C6CP04421B
Hydrogen bonds in methane–water clusters
Juan-Ramón Salazar-Cano, Alfredo Guevara-García, Rubicelia Vargas, Albeiro Restrepo, Jorge Garza
DOI: 10.1039/C6CP04086A
A strategy to achieve enhanced electromagnetic interference shielding at low concentration with a new generation of conductive carbon black in a chlorinated polyethylene elastomeric matrix
Subhadip Mondal, Sayan Ganguly, Mostafizur Rahaman, Ali Aldalbahi, Tapan K. Chaki, Dipak Khastgir, Narayan Ch. Das
DOI: 10.1039/C6CP04274K
Proton transfer in acetaldehyde–water clusters mediated by a single water molecule
Oleg Kostko, Tyler P. Troy, Biswajit Bandyopadhyay, Musahid Ahmed
DOI: 10.1039/C6CP04916H
Factors controlling the CO intercalation of h-BN overlayers on Ru(0001)
Aiyi Dong, Qiang Fu, Hao Wu, Mingming Wei, Xinhe Bao
DOI: 10.1039/C6CP03660K
Anion replacement at Au(110)/electrolyte interfaces
P. Harrison, C. I. Smith, Y. Gründer, C. A. Lucas, S. D. Barrett, P. Weightman
DOI: 10.1039/C6CP03576K
The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study
Shizheng Wen, Likai Yan, Caixia Wu, Chunmei Zhang, Min Zhang
DOI: 10.1039/C6CP03393H
Quantum phase transitions in Sn bilayer based interfacial systems by an external strain
Li Chen, Qiandong Zhuang, Yeqing Chen, Changmin Shi, Dongchao Wang
DOI: 10.1039/C6CP04534K
Wetting dynamics of a water nanodrop on graphene
Joseph Eugene Andrews, Shayandev Sinha, Peter W. Chung, Siddhartha Das
DOI: 10.1039/C6CP01936F
Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation
Ning Zhang, Yuechun Song, Xuehua Ruan, Xiaoming Yan, Zhao Liu, Zhuanglin Shen, Xuemei Wu
DOI: 10.1039/C6CP03012B
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
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.
![(1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure (1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure](https://static.chemtradehub.com/structs/672/672314-45-3-47ef.webp)



