A MINDO/2'-MO study of the inversion barriers of some molecules involving first-row atoms.
スポンサーリンク
概要
- 論文の詳細を見る
The inversion barriers of CH<SUB>3</SUB><SUP>−</SUP>, NH<SUB>3</SUB>, CH<SUB>3</SUB>NH<SUB>2</SUB>, (CH<SUB>3</SUB>)<SUB>2</SUB>NH, (CH<SUB>3</SUB>)<SUB>3</SUB>N, NH<SUB>2</SUB>OH, NH<SUB>2</SUB>CHO, and OH<SUB>3</SUB><SUP>+</SUP> were investigated by means of the MINDO/2′ method. Although the calculated bond lengths are in satisfactory agreement with the experimental values, the calculated bond angles are too large and resulted in relatively low inversion barriers in comparison with the observed values.
- 公益社団法人 日本化学会の論文
著者
-
OHKUBO Katsutoshi
Department of Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University
-
Okada Masahide
Department Of Electrical Engineering And Bioscience Waseda University
-
Azuma Yutaka
Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University
関連論文
- Terahertz Time-Domain Spectroscopic Analysis of Molecular Behavior in Polyamide Nanocomposites
- Molecular Design of Artificial Single Ion Channels Which Include a Non-natural Amino Acid
- Design of a Hybrid of Two α-Helix Peptides and Ruthenium Trisbipyridine Complex for Photo-induced Electron Transfer System in Bilayer Membrane
- Laser - Induced Photoionization of Two - Electron - Reduced Viologen
- Interaction between CO_2 and Electrochemically Reduced Species of N-propyl-4,4'-bipyridinium Cation
- The Catalytic Activities of IgG and IgM Monoclonal Antibodies for the Hydrolysis of p-Nitrophenyl Acetate
- Molecular Design and Synthesis of Functional Peptides Which Include a Non-natural Amino Acid
- Enantioselective and Photochemical Reduction of Co(acac)_3 Catalyzed by Protein-hybrid Ruthenium Porphyrin
- Novel Photocatalytic Asymmetric Synthesis of Δ (or Λ)-〔Co(acac)_3〕(Hacac = pentane-2,4-dione) from 〔Co(acac)_2(H_2O)_2〕 and Hacac with Helical Ruthenium (II) Tris-bidentate Complexes
- The stereoselective deacylation of long-chain amino acid esters by comicelles of N-acyl-L-histidine and various cationic surfactants.
- The Estimation of Rate Constants in Systems of Linear and Nonlinear Differential Equations Using the Polynomial-approximated Least Squares-error and Iterative Search Technique
- Some Remarks on the Reaction Mechanism and Kinetic Rate Constants for the Pentacyanocobaltate(II)-catalyzed Hydrogenation of Olefins Using the Iterative Simulation Technique
- Studies of the Ruthenium(III) Complex. V. Aquation and Anation Reactions of Halogenoacetatopentaammineruthenium(III) Complexes in Aqueous Solutions
- A MINDO/2'-MO study of the inversion barriers of some molecules involving first-row atoms.
- Asymmetric transfer hydrogenation of prochiral .ALPHA.,.BETA.-unsaturated acids and their esters by achiral or chiral alcohols with ruthenium chiral diphosphine complexes.
- The micelle-promoted selective hydrolysis of anionic and nonionic ester substrates by hydroxamic acids and histidine derivatives.
- The Simulation Analysis of Dipeptide Hydrolysis Catalyzed by Divalent Metal Ions
- A Conformational Study of the NOx(x=1 or 2)-catalyzed Isomerization of cis-2-Butene Using the INDO-UHF Method
- Estimation of Structures and Electronic States of Radicals Using INDO-SCFMO Method. II. Alkylperoxyl Radicals
- An INDO Molecular-orbital Interpretation of the NMR of Several Protonated Heteroaliphatic Compounds
- Micellar accelerated reduction of ethylenediaminetetraacetatocobaltate(III) by 1-benzyl-1,4-dihydronicotinamide.
- An INDO molecular orbital approach to the proton affinity of oxygenated compounds.
- An MO-theoretical Account of the Catalytic Property of Transition-metal Carbides and Nitrides in Dehydrogenation Reactions
- Electronic Structures of Dialkyl Peroxides
- An INDO-UHF molecular orbital study of the conformations and electronic structures of some .SIGMA.-type radicals.
- An INDO-MO study of the conformations and electronic structures of HCHOH+, CH3CHOH+, (CH33)2COH+, HCO2H2+, CH3CO2HH3OHand CH53OH2+.
- An MO-simulation of Elementary Reactions in Hydrocarbon Oxidation. I. A Bimolecular Coupling Reaction of the Methyl Radical and Molecular Oxygen
- Methylviologen-accelerated photoreduction of tris(acetylacetonato)cobalt(III) with 1-benzyl-1,4-dihydronicotinamide.
- Enantioselectivity enhancement in the deacylation of N-acyl amino acid esters by vesicular systems of long chain dipeptide nucleophiles and a cationic double chain surfactant.
- INDO molecular orbital interpretation of thermal singlet oxygencomplex generation by strained acetylenes.
- Estimation of the Structures and Electronic States of Radicals Using the INDO–SCF MO Method. I. Alkoxyl Radicals