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Fluorobenzaldehyde isomers Name o-Fluorobenzaldehyde m-Fluorobenzaldehyde p-Fluorobenzaldehyde Structure: Systematic name: 2-Fluorobenzaldehyde 3-Fluorobenzaldehyde 4-Fluorobenzaldehyde Molecular formula: C 7 H 5 FO C 7 H 5 FO C 7 H 5 FO Molar mass: 124.11 g/mol 124.11 g/mol 124.11 g/mol CAS number: 446-52-6 456-48-4 459-57-4 EC number 207-171 ...
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.
K f [2] Carbon disulfide: 1.29 46.2 2.34 –111.5 –3.83 Carbon tetrachloride: 1.58 76.8 4.88 –22.8 –29.8 K b & K f [1] Chloroform: 1.48 61.2 3.88 –63.5 –4.90 K b & K f [1] Cyclohexane: 80.74 2.79 6.55 –20.2 Diethyl ether: 0.713 34.5 2.16 –193.58 –1.79 K b & K f [1] Methanol [4] 0.79 64.7 Ethanol: 0.78 78.4 1.22 –114.6 –1.99 ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
Fluorobenzene is an aryl fluoride and the simplest of the fluorobenzenes, with the formula C 6 H 5 F, often abbreviated PhF. A colorless liquid, it is a precursor to many fluorophenyl compounds. A colorless liquid, it is a precursor to many fluorophenyl compounds.
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). [1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary.
Through the use of high affinity of fluorous tags (ponytails) for fluorous phases or fluorous-derivatized solid phases allows for near complete recovery of the tagged reagent (i.e., near complete reduction in a chemical waste stream), making the use of fluorous chemistry techniques a popular topic in green chemistry. [3]
Principle of a group-contribution method. The Joback method is a group-contribution method.These kinds of methods use basic structural information of a chemical molecule, like a list of simple functional groups, add parameters to these functional groups, and calculate thermophysical and transport properties as a function of the sum of group parameters.