Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol
Literature Information
Lúcio Renan Vieira, Sandro Francisco de Brito, Mateus Rodrigues Barbosa, Thiago Oliveira Lopes, Daniel Francisco Scalabrini Machado, Heibbe Cristhian B. de Oliveira
Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes. In this work, relying on the state of the art method for NCI computations, namely symmetry adapted perturbation theory (SAPT), we calculated the potential energy curves for the interaction of noble gases (Ng = He, Ne, Ar and Kr) with methanol in three different interaction sites to account for orientational anisotropy of the interaction potential. Different levels of the SAPT and basis set were employed to disclose the nature of the stabilizing forces acting upon formation of the Ng–CH3OH adducts. SAPT-derived NCIs indicate that dispersion forces are indeed the dominating component of the total energy, but also that induction and electrostatic effects are important to counterbalance the steric repulsions. By solving the Radial Nuclear Schrödinger Equation for the complexes, we also determined the rovibrational structure of the interaction wells to extract invaluable information about the thermodynamic stability of the adducts and how different temperature conditions affect the structure of the dimers. Although SAPT calculations reveal net attractive forces, these do not afford a spontaneous complexation process even at temperatures as low as 40 K.
Recommended Journals
Related Literature
Z-type and R-type macro-RAFT agents in RAFT dispersion polymerization – another mechanism perspective on PISA
Mingguang Yu, Jianbo Tan
DOI: 10.1039/C6PY00605A
Preparation and characterization of long chain branched polycarbonates with significantly enhanced environmental stress cracking behavior through gamma radiation with addition of difunctional monomer
Xiaohang Han, Yangguang Hu, Miao Tang, Huagao Fang, Qianghua Wu, Zhigang Wang
DOI: 10.1039/C6PY00289G
Six-membered-ring photocyclization in phenyl-substituted p-phenylenevinylene derivatives: a potential factor of instability in conjugated polymers
Linlin Liu, Hongcheng Gao, Yupeng Li, Muddasir Hanif, Chuan Li, Yu Gao, Bing Yang, Zengqi Xie, Yuguang Ma
DOI: 10.1039/C6PY00180G
Facile RAFT synthesis of side-chain amino acids containing pH-responsive hyperbranched and star architectures
Saswati Ghosh Roy, Priyadarsi De
DOI: 10.1039/C4PY00766B
Synthesis and properties of a well-defined copolymer of chlorotrifluoroethylene and N-vinylpyrrolidone by xanthate-mediated radical copolymerization under 60Co γ-ray irradiation
Pucheng Wang, Jingwen Dai, Lei Liu, Qibao Dong, Hu Wang, Ruke Bai
DOI: 10.1039/C4PY00902A
Catechol/boronic acid chemistry for the creation of block copolymers with a multi-stimuli responsive junction
Fanny Coumes, Aurélie Malfait, Marc Bria, Joël Lyskawa, Patrice Woisel, David Fournier
DOI: 10.1039/C6PY00738D
A two-dimensional conjugated polymer framework with fully sp2-bonded carbon skeleton
Xiaodong Zhuang, Wuxue Zhao, Fan Zhang, Yu Cao, Feng Liu, Shuai Bi
DOI: 10.1039/C6PY00561F
Polycarbonate-based biodegradable copolymers for stimuli responsive targeted drug delivery
Mutyala Naidu Ganivada, Pawan Kumar, Pintu Kanjilal, Himadri Dinda, Jayasri Das Sarma, Raja Shunmugam
DOI: 10.1039/C6PY00615A
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
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.












![2-{[(1R,2S)-2-Aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-5-pyrimidinecarboxamide structure 2-{[(1R,2S)-2-Aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-5-pyrimidinecarboxamide structure](https://static.chemtradehub.com/structs/137/1370261-96-3-40df.webp)

