Application of a new statistical mechanical model for calculating Kirkwood factors in self associating liquid systems to alkanol + CCl4 mixtures
Literature Information
Tatiana Vasiltsova, Andreas Heintz, Holger Nadolny, Hermann Weingärtner
A recently developed statistical–mechanical model for calculating Kirkwood correlation factors gK in self associating liquids and liquid mixtures has been applied for the simultaneous description of gK derived from dielectric constant data, the molar enthalpy of mixing HEm, and the infrared absorbtion of monomeric alcoholic species as function of the composition in alkanol + CCl4 mixtures. The alkanols are methanol, ethanol, propanol, butan-1-ol, pentan-1-ol, hexan-1-ol, octan-1-ol, sec-butanol, tert-butanol and pentan-3-ol. The majority of parameters involved in the theory are obtained by independent quantum mechanical ab initio calculations of molecular clusters consisting of up to four alcohol molecules. As a consequence only two parameters have to be adjusted freely to each binary system, a third parameter responsible for the non-specific intermolecular dispersion interaction has been adjusted within a limited range of possible values given by physical arguments. Excellent agreement between theory and experimental data for gK, HEm and IR absorbance is obtained covering the whole range of concentration. The theory also rationalizes the temperature dependence of these properties without adjusting further parameters. The Kirkwood correlation factor gK turns out to be a sensitive response to peculiarities of the molecular structure of hydrogen-bonded systems in the condensed liquid state.
Related Literature
Recent developments in the total synthesis of natural products using the Ugi multicomponent reactions as the key strategy
Enrique L. Larghi, Andrea B. J. Bracca, Sebastián O. Simonetti, Teodoro S. Kaufman
DOI: 10.1039/D3OB01837G
Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects
Marija Baranac-Stojanović, Jovana Aleksić, Milovan Stojanović
DOI: 10.1039/D3OB01588B
Visualization of peroxynitrite/GSH cross-talk in the oxidant–antioxidant balance by a dual-fluorophore and dual-site based mito-specific fluorescent probe
Yu Liu, Jinjin Zhao, Yingzhe Wang
DOI: 10.1039/D3OB00872J
Synthesis of fulgidic acid and the two possible stereoisomers of chaenomic acid D
Narihito Ogawa, Keisuke Gonda, Yuichi Kobayashi
DOI: 10.1039/D3OB01820B
CuI-catalyzed regioselective hydrothiolation of alkynes: a thiol-free route to (Z)-β-alkenyl sulfides
Najmeh Nowrouzi, Mohammad Abbasi, Ensieh Safari, Amin Arman
DOI: 10.1039/D3OB01230A
Photoredox radical cyclization reaction of o-vinylaryl isocyanides with acyl chlorides to access 2,4-disubstituted quinolines
Peng-Fei Huang, Jia-Le Fu, Jia-Jing Huang, Bi-Quan Xiong, Ke-Wen Tang, Yu Liu
DOI: 10.1039/D3OB01915B
Synthesis and applications of symmetric amino acid derivatives
Chihiro Tsukano, Ayumi Uchino, Kazuhiro Irie
DOI: 10.1039/D3OB01379K
Direct synthesis of N-functionalized indoles through isomerization of azomethine ylides
DOI: 10.1039/D3OB01393F
Nickel(ii)/Lewis acid catalysed olefin hydroamination and hydroarylation under mild conditions
Kaiwen Li, Hongwu Jiang, Shuangfeng Dong, Shuang-Long Li, Zhuqi Chen, Guochuan Yin
DOI: 10.1039/D3OB01770B
You might also like
What regulatory guidelines apply to 4-Amino-3-bromophenol (CAS: 74440-80-5)?
4-Amino-3-bromophenol (CAS: 74440-80-5) falls under the classification of a haza...
How should (17beta)-3-Oxoestr-4-en-17-yl acetate (CAS: 1425-10-1) be stored?
(17beta)-3-Oxoestr-4-en-17-yl acetate should be stored in a cool, dry place away...
What are the physical and chemical properties of 2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0)?
2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0) is a colo...
What is the market or research trend for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine?
The market and research for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-ami...
How should waste containing Conjugated Estrogen (CAS: 12126-59-9) be handled?
Waste containing Conjugated Estrogen (CAS: 12126-59-9) should be collected and d...
What is the market or research trend for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate?
The market for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate (CAS...
Are there alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9) in synthesis?
There are several alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9)...
What regulatory guidelines apply to 2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0)?
2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0) is regulated under the Gl...
What is cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8)?
Cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8) is a complex inorganic comp...
Is 7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) safe?
7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) is generally considered safe whe...
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.














