Effect of hydration on the organo-noble gas molecule HKrCCH: role of krypton in the stabilization of hydrated HKrCCH complexes
Literature Information
Biswajit Biswas, Prashant Chandra Singh
The effect of hydration on the fluorine free organo-noble gas compound HKrCCH and the role of krypton in the stabilization of the hydrated HKrCCH complexes have been investigated using the quantum chemical calculations on the HKrCCH–(H2O)n=1–6 clusters. Structure and energetics calculations show that water stabilizes HKrCCH through the π hydrogen bond in which the OH group of water interacts with the CC group of HKrCCH. A maximum of four water molecules can directly interact with the CC of HKrCCH and after that only inter-hydrogen bonding takes place between the water molecules indicating that the primary hydration shell contains four water molecules. Atom in molecule analysis depicts that π hydrogen bonded complexes of the hydrated HKrCCH are cyclic structures in which the O⋯Kr interaction cooperates in the formation of strong O–H⋯CC interaction. Structure, energetics and charge analysis clearly established that krypton plays an important role in the stabilization as well as the formation of the primary hydration shell of hydrated HKrCCH complexes.
Related Literature
Natural products as modulators of the cyclic-AMP pathway: evaluation and synthesis of lead compounds
Saumitra Sengupta, Goverdhan Mehta
DOI: 10.1039/C8OB01388H
Fe-Catalyzed tandem cyclization for the synthesis of 3-nitrofurans from homopropargylic alcohols and Al(NO3)3·9H2O
Ting Wang, Yong Jiang, Yanyan Wang, Rulong Yan
DOI: 10.1039/C8OB01184B
Iron-catalysed carbene-transfer reactions of diazo acetonitrile
Claire Empel, Katharina J. Hock, Rene M. Koenigs
DOI: 10.1039/C8OB01991F
Dirhodium(ii)/P(t-Bu)3 catalyzed tandem reaction of α,β-unsaturated aldehydes with arylboronic acids
Ziling Ma, Yuanhua Wang
DOI: 10.1039/C8OB01997E
One-pot synthesis of polyfunctionalized quinolines via a copper-catalyzed tandem cyclization
Dianpeng Chen, Xuejun Sun, Yingying Shan, Jinmao You
DOI: 10.1039/C8OB02078G
Preparation of polysubstituted dihydrofurans through a PhI(OAc)2-promoted haloenolcyclization of olefinic dicarbonyl compounds
Ji Liu, Qing-Yun Liu, Xing-Xiao Fang, Gong-Qing Liu, Yong Ling
DOI: 10.1039/C8OB02161A
From α-keto acids to nitrile oxides enabled by copper nitrate: a facile access to fused isoxazolines
Yuping Zhu, Tianqi Liu, Bingxin Liu, Houguang Shi, Qitao Tan
DOI: 10.1039/D1QO01574E
Manganese(iii) acetate-mediated alkylation of β-keto esters and β-keto amides: an enantio- and diastereo-selective approach to substituted pyrrolidinones
Gregory Bar, Andrew F. Parsons, C. Barry Thomas
DOI: 10.1039/B209123B
Singlet-energy transfer in quadruple hydrogen-bonded oligo(p-phenylenevinylene)perylene-diimide dyads
Edda E. Neuteboom, Edwin H. A. Beckers, Stefan C. J. Meskers, E. W. Meijer, René A. J. Janssen
DOI: 10.1039/B208824J
Metal- and base-free synthesis of functionalized α,α-difluoroimines via electrophilic fluorination of N-substituted enamines
Fangyi Li, Changfu Qiu, Guangwei Yin, Chunhua Wang, Zheng Li
DOI: 10.1039/C8OB01941J
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
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.










![Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure Benzyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/159/159635-46-8-8de0.webp)



