9 research outputs found
Correlation analysis in organic chemistry (CAOC): the cross-road
No full textIntrinsic gas-phase proton basicities (GB) of organic compounds are used to generate linear free-energy relationships (LFER).
Examples are given of correlations of GBs with thermodynamic and kinetic data obtained both in the gas-phase and in solution. It is shown that under conditions of minimal differential solvation effects, systems can be found in solution that reproduce the gas-phase pattern of structural effects on reactivity.
In line with the dynamic character of CAOC, these LFER shed light on several problems while raising a number of important questions
Experimental and theoretical evaluation of energetics for nucleophilic solvent participation in the solvolysis of tertiary alkyl chlorides on the basis of gas phase bridgehead carbocation stabilities
No full textBenchmarking thermochemical experiments and calculations of nitrogen-containing substituted adamantanes
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Substitution effects on neutral and protonated pyridine derivatives along the periodic table
No full textInteractions and physical properties of energetic poly-(phthalazinone ether sulfone ketones) (PPESKs) and ε-hexanitrohexaazaisowurtzitane (ε-CL-20) based polymer bonded explosives: a molecular dynamics simulations
No full textNon-planarity in four-membered homo-cyclic compounds A4 (A = O, S, Se, Te, Po) and restoring their planarity: a study of the pseudo-Jahn–Teller effect
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