Complex between Formic Acid and Nitrous Oxide: A Matrix-Isolation and Computational Study.
作者： Luís Duarte , Iiris Rekola , Leonid Khriachtchev
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摘要: The complex of formic acid (FA, HCOOH) with nitrous oxide (N2O) was studied experimentally and computationally. Eight structures the trans-FA···N2O nine cis-FA···N2O were found at density functional theory (M06-2X wB97XD), MP2(full), CCSD(T)-F12a levels. Two (1t 3t) two (1c 3c) identified by infrared spectroscopy in an argon matrix. Structure 1t bonded OH group appears matrices after deposition. Structures 3t 3c free groups prepared vibrational excitation trans-FA conformer 3t, respectively. is thermally unstable relaxes to structure ∼15 K. 1c made monomer combined thermal annealing. lifetimes (81.5 min) (18.7 matrix ...
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