KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER
Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consisten...
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| Language: | English |
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University of Tehran
1990-11-01
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| Series: | Journal of Sciences, Islamic Republic of Iran |
| Online Access: | https://jsciences.ut.ac.ir/article_31233_cd187a4beed95043f972a3dfc4f3537d.pdf |
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| collection | DOAJ |
| description | Using a computer code called MOPAC, an acronym for a general Molecular Orbital
Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455),
the geometries and heats of formation of the reactant, the products and the trdnsition
state were computed by the MNDO semi- empiricalself consistent field (SCF) method
for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reactant and the
transition state also gave the enthalpies and entropies at various selected temperatures.
In the temperature range of the experimental pyrolytic study, the above
calculations yielded the Arrhenius parameters of the reaction in excellent agreement
with reported experimental results. This is significant in that it supplements the
number of instances [I, 2,3(a)- (g)], not exhaustively enumerated here, in which a
semi- empirical SCF method has been successfully used to study the reaction
mechanisms of many- atom molecules |
| format | Article |
| id | doaj-art-6ae2fc7b93144cb0b57dca4109cca34e |
| institution | OA Journals |
| issn | 1016-1104 2345-6914 |
| language | English |
| publishDate | 1990-11-01 |
| publisher | University of Tehran |
| record_format | Article |
| series | Journal of Sciences, Islamic Republic of Iran |
| spelling | doaj-art-6ae2fc7b93144cb0b57dca4109cca34e2025-08-20T02:25:50ZengUniversity of TehranJournal of Sciences, Islamic Republic of Iran1016-11042345-69141990-11-011531233KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHERUsing a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reactant and the transition state also gave the enthalpies and entropies at various selected temperatures. In the temperature range of the experimental pyrolytic study, the above calculations yielded the Arrhenius parameters of the reaction in excellent agreement with reported experimental results. This is significant in that it supplements the number of instances [I, 2,3(a)- (g)], not exhaustively enumerated here, in which a semi- empirical SCF method has been successfully used to study the reaction mechanisms of many- atom moleculeshttps://jsciences.ut.ac.ir/article_31233_cd187a4beed95043f972a3dfc4f3537d.pdf |
| spellingShingle | KINETIC STUDIES USING SEMI-EMPIRICAL
SELF- CONSISTENT FIELD (SCF) MOLECULAR
ORBITAL (MO) METHOD: PARTI. A MODIFIED
NEGLECT OF DIATOMIC OVERLAP (MNDO)
STUDY OF THE PYROLYSIS OF ETHYL VINYL
ETHER Journal of Sciences, Islamic Republic of Iran |
| title | KINETIC STUDIES USING SEMI-EMPIRICAL
SELF- CONSISTENT FIELD (SCF) MOLECULAR
ORBITAL (MO) METHOD: PARTI. A MODIFIED
NEGLECT OF DIATOMIC OVERLAP (MNDO)
STUDY OF THE PYROLYSIS OF ETHYL VINYL
ETHER |
| title_full | KINETIC STUDIES USING SEMI-EMPIRICAL
SELF- CONSISTENT FIELD (SCF) MOLECULAR
ORBITAL (MO) METHOD: PARTI. A MODIFIED
NEGLECT OF DIATOMIC OVERLAP (MNDO)
STUDY OF THE PYROLYSIS OF ETHYL VINYL
ETHER |
| title_fullStr | KINETIC STUDIES USING SEMI-EMPIRICAL
SELF- CONSISTENT FIELD (SCF) MOLECULAR
ORBITAL (MO) METHOD: PARTI. A MODIFIED
NEGLECT OF DIATOMIC OVERLAP (MNDO)
STUDY OF THE PYROLYSIS OF ETHYL VINYL
ETHER |
| title_full_unstemmed | KINETIC STUDIES USING SEMI-EMPIRICAL
SELF- CONSISTENT FIELD (SCF) MOLECULAR
ORBITAL (MO) METHOD: PARTI. A MODIFIED
NEGLECT OF DIATOMIC OVERLAP (MNDO)
STUDY OF THE PYROLYSIS OF ETHYL VINYL
ETHER |
| title_short | KINETIC STUDIES USING SEMI-EMPIRICAL
SELF- CONSISTENT FIELD (SCF) MOLECULAR
ORBITAL (MO) METHOD: PARTI. A MODIFIED
NEGLECT OF DIATOMIC OVERLAP (MNDO)
STUDY OF THE PYROLYSIS OF ETHYL VINYL
ETHER |
| title_sort | kinetic studies using semi empirical self consistent field scf molecular orbital mo method parti a modified neglect of diatomic overlap mndo study of the pyrolysis of ethyl vinyl ether |
| url | https://jsciences.ut.ac.ir/article_31233_cd187a4beed95043f972a3dfc4f3537d.pdf |