Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems

Autor:	Volker Jonas, Kim K. Baldridge, Alex D. Bain
Rok vydání:	2000
Předmět:	Ab initio quantum chemistry methods Computational chemistry Chemistry Implicit solvation Solvation Ab initio General Physics and Astronomy Thermodynamics GAMESS Physical and Theoretical Chemistry Perturbation theory Solvent effects Ground state
Zdroj:	The Journal of Chemical Physics. 113:7519-7529
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1313790
Popis:	The conductorlike continuum solvation model, modified for ab initio in the quantum chemistry program GAMESS, implemented at the Moller–Plesset Order 2 (MP2) level of theory has been applied to a group of push–pull pyrrole systems to illustrate the effects of donor/acceptor and solvation on the stability and energetics of such systems. The most accurate theoretical gas and solution phase data to date has been presented for the parent furan-2-carbaldehyde (furfural) system, and predictions made for three additional analogues, thiophene-2-carbaldehyde, pyrrole2-carbaldehyde, and, cyclopentadiene-1-carbaldehyde. Solvent effects on internal rotational barriers in all systems were evaluated over six different values of dielectric, using the new method. Calculated electrostatic energies are shown to be highly sensitive to level of theory incorporated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4f27e1ec6ed37b12f1ba2721610008c7 https://doi.org/10.1063/1.1313790 Zobrazit plný text záznamu