A theoretical study of structure–solubility correlations of carbon dioxide in polymers containing ether and carbonyl groups

2011 ◽  
Vol 13 (47) ◽  
pp. 21084 ◽  
Author(s):  
Mengjin Xu ◽  
Jian Chen ◽  
Chen Zhang ◽  
Zhongjie Du ◽  
Jianguo Mi
Keyword(s):  
Carbon Dioxide ◽  
Theoretical Study ◽  
Carbonyl Groups

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

2018 ◽  
Vol 20 (39) ◽  
pp. 25179-25185 ◽  
Author(s):  
Worawaran Thongnuam ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Yuwanda Injongkol ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Hydrogenation ◽  
Functional Theory ◽  
Acid Zeolites ◽  
Acidic Zeolites ◽  
Hydrogenation Of Carbon Dioxide

The hydrogenation of carbon dioxide (CO2) to formic acid over Lewis acidic zeolites as catalyst has been investigated by means of density functional theory (DFT) with the M06-L functional.

Understanding pulmonary gas exchange: ventilation-perfusion relationships

2004 ◽  
Vol 287 (6) ◽  
pp. L1071-L1072 ◽  
Author(s):  
John B. West
Keyword(s):  
Carbon Dioxide ◽  
Gas Exchange ◽  
Theoretical Study ◽  
Pulmonary Gas Exchange ◽  
Alveolar Air ◽  
Factors Affecting ◽  
Historical Significance ◽  
Partial Pressures ◽  
Classic Papers

This essay looks at the historical significance of four APS classic papers that are freely available online: Fenn WO, Rahn H, and OTIS AB. A theoretical study of the composition of the alveolar air at altitude. Am J Physiol 146: 637-653. 1946 ( http://ajplegacy.physiology.org/cgi/reprint/146/5/637 ). Rahn H. A concept of mean alveolar air and the ventilation-bloodflow relationships during pulmonary gas exchange. Am J Physiol 158: 21-30, 1949 ( http://ajplegacy.physiology.org/cgi/reprint/158/1/21) ). Riley RL. And Cournand A. "Ideal" Alveolar air and the analysis of ventilation-perfusion relationships in the lungs. J Appl Physiol 1: 825-847. 1949 ( http://jap.physiology.org/cgi/reprint/1/12/825) . Riley RL. And Cournand A. Analysis of factors affecting partial pressures of oxygen and carbon dioxide in gas and blood of lungs: theory. J Appl Physiol 4: 77-101. 1951 ( http://jap.physiology.org/cgi/reprint/4/2/77) .

scholarly journals The ratio of the specific heats of air and of carbon dioxide

1921 ◽  
Vol 100 (702) ◽  
pp. 27-49 ◽  
Keyword(s):  
Carbon Dioxide ◽  
Theoretical Study ◽  
Energy Content ◽  
Present Communication ◽  
Satisfactory Solution ◽  
Specific Heats ◽  
University Of Berlin ◽  
Theoretical Investigations ◽  
The University ◽  
Solid Bodies

Although our knowledge of the energy-content of solid bodies has been greatly extended by the theoretical investigations of Planck, Einstein and Debye, and by the experiments of Dewar, Nernst and others, the problem in the cases of gases, and especially of vapours, is still far from a satisfactory solution. With the object of providing accurate data for a theoretical study of the energy-content of molecules in gases, the experiments described in this paper were commenced in 1911 in the laboratory of the Physikalisch-Chemisches Institut of the University of Berlin. I desire to express my thanks to Prof. Nernst for the interest he showed in this work, and for many useful suggestions he made during the period 1911-1913, in which I worked in his laboratory. Since air and carbon dioxide have been the object of some very careful investigations by previous experimenters, it was decided that a re-investigation of the ratio of the specific heats, c p / c v , of these gases would be appropriate at the commencement of the research. Other gases, for which the constants are less accurately known, such as ammonia, sulphur dioxide, nitrous oxide and nitrogen, are at present under investigation by a method similar to that described in the present communication. The present results were published in an abstracted form in 1913.

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