Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012240802> ?p ?o ?g. }
- W2012240802 abstract "Abstract The potential energy surfaces, of diphenyl ether (Ph 2 O), its anion and its dianion, were investigated using the AM1 semiempirical description of the electronic wavefunction. Counterions with charges of +1 were used to approximate the solution electrostatic environments for the anion and dianion. The global minimum of the Ph 2 O potential energy surface is predicted to be a “twisted” conformation of the “propeller” form while the anion (Ph 2 O − ) and dianion (Ph 2 O 2− ) are predicted to be of the “skewed” and “gable” forms, respectively. The relative energies of other critical points on the molecules' potential energy surfaces were calculated. The calculations reported herein indicate that the rings in Ph 2 O are nearly free rotors, but that Ph 2 O − may be a quasi-rigid structure and Ph 2 O 2− is definitely rigid. Charge densities and some vibrational frequencies were calculated to characterize more accurately various conformations." @default.
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- W2012240802 date "1994-04-01" @default.
- W2012240802 modified "2023-09-24" @default.
- W2012240802 title "A theoretical study of the conformations of diphenyl ether, its anion, and its dianion" @default.
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- W2012240802 doi "https://doi.org/10.1016/0166-1280(94)80042-1" @default.
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