Prediction of the Position of Bond-Scission in the Mass Spectrometry of Aliphatic Compounds
スポンサーリンク
概要
- 論文の詳細を見る
According to the relationship between the rate constant of bond-scission in the quasiequilibrium theory of mass spectra and the heat of reaction, the molecular orbital theories for all valence electrons were examined in the mass spectra of aliphatic amines, alcohols, an aldehyde, and a ketone. Among those theories, the MINDO/2 and its unrestricted methods were shown to be best fitted for the purpose. It was shown that the scissionprobability can be predicted from the calculated heat of reaction in an almost quantitative exact.
- 公益社団法人日本薬学会の論文
- 1974-07-25
著者
関連論文
- NEURAL NETWORKS APPLIED TO PEARMACEUTICAL PROBLEMS. I. METHOD AND APPLICATION TO DECISION MAKING
- Relationships between Biological Potency and Electronic States of Polychlorinated Dibenzofurans and Polychlorinated Biphenyls
- REACTION OF METHANE WITH MOLECULAR FLUORINE : AN AB INITIO MO STUDY
- 有機分子の構造(標準からの骨格と軌道の変形)を予測する理論 : Norbornene, その7-Ion(Cation, Anion), Ethyl Cation及びEthyl Anionを例として
- WHY MOLECULAR FLUORINE ADDS TO ETHYLENES IN A CIS FASHION
- A New Structure Counting Technique of Alternant Hydrocarbons Containing Cyclic Conjugated System
- On the Relationship between C-13 Nuclear Magnetic Resonance Chemical Shift and Stability of Molecule in Methyl-Substituted N, N-Dimethylpiperidinium Salts
- Reconstruction of Weight Matrices in Neural Networks : A Method of Correlating Outputs with Inputs
- Obtaining the Correlation Indices between Drug Activity and Structural Parameters Using a Neural Network
- Basic Operating Characteristics of Neural Networks When Applied to Structure-Activity Studies
- 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
- 薬学と情報教育
- An MO Theoretical Study on the Tautomerism of Carcinogenic 4-Hydroxyaminoquinoline 1-Oxide and Related Compounds
- Prediction of the Position of Bond-Scission in the Mass Spectrometry of Aliphatic Compounds
- Studies on the Structures of Diazine N-Oxides. II. Dipole Moments of Some Alkoxy-derivatives of Pyrimidine, Pyridazine and their N-Oxides.