Effect of hydration on the reactivity of iodine compounds

Abstrakt: 

The structures, energetics, and thermodynamic properties of HIO3 isomers (HOOOI, HOOIO, HOIO2, and HIO3) are being computed using CCSD(T)/CBS theoretical method. The spin orbit corrections (SOC) have
to be evaluated for the each iodine-containing molecule. The thermodynamics of dihydrates will be calculated from the total hydration of iodic acid (HOIO2 + 2H2O). Mono- and di-hydration
of iodic acid will be examined at tropospheric and ambient conditions with the formation of hydrated HOIO2 at T ≤ 310 K.

Spoluriešitelia: 
Odbor: 
Theoretical chemistry
Vedecká časť: 

The HIO3 isomers will be first optimized with B3LYP hybrid density functional as well as ab initio MP2 methods. Then, for the most stable hydrate clusters, the MP2 method will be applied for comparison purpose. The hydrogen and oxygen atoms are described by the diffuse-augmented correlation consistent polarized triple-ζ (aug-cc-pVTZ) basis sets. On I, the aug-cc-pVTZ-PP basis set is also
employed for the 25-electron valence space. Vibrational frequencies and Zero-Point vibrational Energies (ZPE) will be computed with the B3LYP, ωB97XD, and MP2 methods in combination with the aug-cc-pVTZ.

Socioekonomický a technologický dopad: 

This is basic research leading to scientific publications.

Technická časť: 

Gaussian 09, CP2K codes in parallel mode. ~ RAM, ~1TB scratch HDD.

Prepojenie s grantovými úlohami: 
VEGA (Grant 1/0092/14)
Spolufinancovanie: 
500.00
Výstupy: 
1: A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals By: Khanniche, Sarah; Louis, Florent; Cantrel, Laurent; et al. JOURNAL OF PHYSICAL CHEMISTRY A Volume: 120 Issue: 10 Pages: 1737-1749
Computational study of the I2O5 + H2O = 2 HOIO2 gas-phase reaction By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak Published: MAR 17 2016 662 (2016) 114–119
A theoretical study of the microhydration of iodic acid (HOIO2) By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak Computational and Theoretical Chemistry 1094 (2016) 98–107
Thermochemistry of HIO2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak ACS Earth Space Chem. 2017, 1, 39−49
Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry By: Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Cernusak ACS Earth Space Chem. 2017, 1, 227-235