Comment on ‘‘Infrared spectrum and theoretical study of the dinitrogen pentoxide molecule (N2O5) in solid argon’’ [J. Chem. Phys. 104, 7836 (1996)]

Abstract

Density functional theory using B3LYP functional predicts the structural and IR spectral features of N2O5 accurately. The disagreement between DFT and observed IR frequencies reported in a recent paper is due to incorrect vibrational assignment. Agreement between the calculated observed isotope shifts indicates that the major product of the reaction between NO2 and 18O3 is more likely NO2–O–NO18O instead of NO2–18O–NO2.

Mechanism for formation of atmospheric Cl atom precursors in the reaction of dinitrogen oxides with HCl/Cl−on aqueous films

“…19,62 In our previous work the formation of ClNO was observed in AIMD molecular dynamics simulations of ONONO 2 adsorbed onto a thin film of water whose surface was struck by gaseous HCl. 63 Many electronic structure studies have been performed on N 2 O 5 and N 2 O 4 [64][65][66][67][68][69][70][71][72][73][74][75][76][77][78][79][80][81][82][83] providing information on equilibrium geometries, electronic and thermodynamic parameters, and spectroscopic properties. A summary of relevant DFT and non-DFT equilibrium geometries for N 2 O 5 can be found in Tables S1 and S2 of the ESI.…”

Structure and Reactivity of Dinitrogen Pentoxide in Small Water Clusters Studied by Electronic Structure Calculations

“…35° out of the central N−O−N plane in a conrotatory manner (Table ). A number of other ab initio and density functional theory (DFT) investigations have been performed on the C 2 conformer of N 2 O 5 . − On the mechanistic side, Hanway and Tao have studied the hydrolysis reaction catalyzed by both one- and two-water molecules at the B3LYP/6-311++G(d,p) level. The reaction products were molecular nitric acid and the activation barrier was calculated to be ca.…”

Toward elimination of discrepancies between theory and experiment: The gas-phase reaction of N2O5 with H2O

“…Vibrational frequencies of N 2 O 5 in comparison with experiment and previous experimental studies Assignment of vibrations and experimental values according to Hisatsune et al65 b Values at B3LYP/6-311+G(2d) level are taken from Zhun et al66 …”