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Molecular mechanics calculations on cyclopentenyl compounds, products obtained by olefin metathesis of norbornadiene derivatives
Year:
1985
Source of publication :
Journal of Computational Chemistry
Authors :
הניג, הלמוט
;
.
Volume :
6
Co-Authors:
Graimann, C., Institute for Chemical Technology of Organic Compounds, Technical University Graz, Graz, A-8010, Austria
Hönig, H., Institute for Organic Chemistry, Technical University Graz, Graz, A-8010, Austria
Hummel, K., Institute for Chemical Technology of Organic Compounds, Technical University Graz, Graz, A-8010, Austria
Stelzer, F., Institute for Chemical Technology of Organic Compounds, Technical University Graz, Graz, A-8010, Austria
Facilitators :
From page:
302
To page:
311
(
Total pages:
10
)
Abstract:
Molecular mechanics calculations (MM2) are used to elucidate energies and structures of possible reaction products in olefin metathesis of 2,3‐dimethylnorbornadiene. The comparison of experimental and calculational results concerning norbornadiene itself shows excellent agreement both in energy and structure. The predicted isomers of lowest energy in a series of three different reaction products seem highly reliable and will lead to a more precise interpretation of the olefin metathesis reaction and the resulting product distribution. Some sixty different isomers have been considered and structures and energies are given. Nonplanarity of double bonds and van der Waals repulsions of closely related hydrogen atoms in polycyclic cycloolefins are considered in some detail. In order to reduce computing time and efforts in obtaining starting coordinates, a computer program for some dimeric structures was devised, which can combine minimized structures stemming from MM2 calculations. Copyright © 1984 John Wiley & Sons, Inc.
Note:
Related Files :
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More details
DOI :
10.1002/jcc.540060407
Article number:
Affiliations:
Database:
סקופוס
Publication Type:
מאמר
;
.
Language:
אנגלית
Editors' remarks:
ID:
27187
Last updated date:
02/03/2022 17:27
Creation date:
17/04/2018 00:28
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Scientific Publication
Molecular mechanics calculations on cyclopentenyl compounds, products obtained by olefin metathesis of norbornadiene derivatives
6
Graimann, C., Institute for Chemical Technology of Organic Compounds, Technical University Graz, Graz, A-8010, Austria
Hönig, H., Institute for Organic Chemistry, Technical University Graz, Graz, A-8010, Austria
Hummel, K., Institute for Chemical Technology of Organic Compounds, Technical University Graz, Graz, A-8010, Austria
Stelzer, F., Institute for Chemical Technology of Organic Compounds, Technical University Graz, Graz, A-8010, Austria
Molecular mechanics calculations on cyclopentenyl compounds, products obtained by olefin metathesis of norbornadiene derivatives
Molecular mechanics calculations (MM2) are used to elucidate energies and structures of possible reaction products in olefin metathesis of 2,3‐dimethylnorbornadiene. The comparison of experimental and calculational results concerning norbornadiene itself shows excellent agreement both in energy and structure. The predicted isomers of lowest energy in a series of three different reaction products seem highly reliable and will lead to a more precise interpretation of the olefin metathesis reaction and the resulting product distribution. Some sixty different isomers have been considered and structures and energies are given. Nonplanarity of double bonds and van der Waals repulsions of closely related hydrogen atoms in polycyclic cycloolefins are considered in some detail. In order to reduce computing time and efforts in obtaining starting coordinates, a computer program for some dimeric structures was devised, which can combine minimized structures stemming from MM2 calculations. Copyright © 1984 John Wiley & Sons, Inc.
Scientific Publication
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