Quantumchemical Calculations on Nitrogen Bases. Part 6 *: Analysis of the Proton Affinities of Aliphatic Amines Using the Kitaura-Morokuma Scheme and the MINDO/3 Method
نویسندگان
چکیده
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namensnennung 4.0 Lizenz. Quantumchemical Calculations on Nitrogen Bases. Part 6 *: Analysis of the Proton Affinities of Aliphatic Amines Using the Kitaura-Morokuma Scheme and the MINDO/3 Method
منابع مشابه
Structural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril
Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...
متن کاملApplication of Polypyrrole Coated Stainless-Steel Wire to the Headspace Solid-Phase Microextraction of Aliphatic Amines
The electrochemical coating technique was used for the preparation of a polypyrrole coating on a stainless-steel wire, and applied as a fibre for solid phase microextraction (SPME). The polypyrrole fibre was employed for analyzing four volatile aliphatic amines (ethylamine, propylamine, butylamine and pentylamine) in water by headspace SPME using gas chromatography-flame ionization detection (G...
متن کاملFT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD
Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...
متن کاملTheoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols
ONIOM calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. The ONIOM method is performed using a combination of density functional theory and AM1 semiemperical method for alcohols and their corresponding conjugated bases. Deprotonation Gibbs free energies of alcohols are calculated and compare...
متن کاملMonte Carlo calculations of dose distribution for the treatment of gastric cancer with proton therapy
Proton therapy is a common form of external radiation therapy based on the manipulation of Bragg peak of this beam, it can treat the tumor by delivering high levels of doses to it, while protecting surrounding healthy tissues against radiation. In this work, the dose distribution of proton and secondary particles such as neutrons, photons, electrons and positrons in gastric cancer proton therap...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2013