Studies on the Structures and the Fragmentations of Protonated Acetates by MINDO/3
スポンサーリンク
概要
- 論文の詳細を見る
Simple cleavages of protonated acetates are studied by MINDO/3. Heats of formation for two possible sites of protonation including geometrical isomers are compared; protonation at the carbnyl oxygen appears to be more stable than that at the ether oxygen in ethyl, n-propyl, and iso-propyl acetates. The difference ranges from 16 to 29 kcal/mol depending on the geometries of the protonated esters. The barrier of the interconversion between the two possible protonated structures and the potential energies of fragmentation are estimated. The results obtained were discussed in relation with the role of the proton. The optimized geometries of the protonated acetates were examined by comparing with that of ethyl acetate. The detailed organic-chemical expressions for the simple cleavages were proposed on the results of the MO calculations.
- 日本質量分析学会の論文
著者
-
Shigihara Atsushi
Hoshi College Of Pharmacy
-
ICHIKAWA Hiroshi
Hoshi College of Pharmacy
-
TSUCHIYA Masahiko
Faculty of Engineering, Yokohama National University
-
Ichikawa Hiroshi
Hoshi College Of Phamacy
-
Tsuchiya Masahiko
Faculty Of Engineering Yokohama National University
-
Tsuchiya Masahiko
Faculty of Engineering, University of Tokyo
関連論文
- Water Clusters in Gas Phases Studied by Liquid Ionization Mass Spectrometry
- Interpretation of 'π Energy'and Its Linear Additivity in Polyenes
- A Reason of Linear Additivity of 'π Energy' in Polyenes
- In-Bond Orbitals: A Comprehensive Graphical Expression of Orbital Interaction
- Molecular Mass Measurement of Hydrophobic and Aggregative Virus Proteins to Confirm Sequence Variation and Post-translational Modification by Electrospray Ionization and Array Detection
- Structures and Fragmentations of Protonated Benzene and Its Derivatives. I.
- Structures and Fragmentations of Protonated Benzene and Its Derivatives. II.
- Stable Cluster Ions in Carboxylic Acid-Water Binary Systems and Their Reactivity with Ammonia Studied by Liquid Ionization Mass Spectrometry
- Liquid Ionizatio Mass Spectrometry for Studies on Reactions between Formaldehyde Oligomers in Aqueous Solution and Alcohols
- Analysis of Chemical Phenomena by Solving the Constrained Hartree-Fock Equation. II. Relationship between π-Electronic Structure and Its Energy in Benzene
- Analysis of Chemical Phenomena by Solving the Constrained Hartree-Fock Equation. III. Influence of Geometry Change on the Energy of π Electrons in Conjugated Hydrocarbons
- Relationship between the π-Electron Distribution and the Symmetry of Cyclic C_6H_6 Systems
- π-Conjugation in Y-Shaped Configuration. Does a Special Stability Exist?^
- An MO Theoretical Study on Isobutene Loss from Protonated Prenylated Flavonoids
- An MO Theoretical Study on Approximate Potential Energies of Proton Migration and Fragmentation in Protonated n-Propanolamine and n-Butanolamine
- Studies on the Structures and the Fragmentations of Protonated Acetates by MINDO/3
- Vertical Ionization Energies of Radicals by the Unrestricted MINDO/3 Method
- Potential Energy Curves of Dissociation and Changes of Unpaired Electron in the C-N and C-C Cleavages of the Ground-State Ethylamine Ion
- An Interpretation of Behavior of Ethylamine Ion Produced by Electron-impact
- Basis set dependency of molecular electronic structures.
- Roles of kinetics and potential energies in conjugation. I. A study of prototypes.
- Potential energies of rotation of double bond in ethylene molecule and ion.
- An MO Approach to the Interpretation of Organic Mass Spectra. I. Relative Bond Energy of the Molecule Ion by the Extended Hückel Method
- Ionization Potentials of Radicals as Determined by the Unrestricted MINDO/2 Method