The heats of formation (HOF) for 49 tetrazole derivatives are calculated with the density functional theory
(DFT) B3LYP method by means of designed isodemic and isogyric reactions. The average absolute deviation
for five compounds for which the experimental HOFs are available is less than 2 kcal/mol target accuracy of
G-2 theory. It has been demonstrated that for compounds involving delocalized bonds, choosing molecules
containing all of the delocalized bonds as reference compounds is an appropriate approach. The calculated
HOFs indicate that most neutral 2H-isomers are more stable than the corresponding 1H-isomers whereas the
1-substituted tetrazolate anions are more stable than the corresponding 2-substituted ones. Furthermore, our
results consistently show that C-substituted tetrazoles are more stable than the corresponding N-substituted
isomers. Our calculated heat of formation calls into question the experimental heat of formation of
2-methyltetrazole.
Many applications of Sn-doped indium oxide (ITO) films in organic electronics require appropriate surface modifications of ITO nanocrystals with small organic molecules, such as silanes, phosophonic acids and carboxylic acids, to improve interfacial contacts and charge transfer. Here, we propose a new surface modification strategy via adsorption of acetylene molecules on an oxygen-terminated ITO(100) surface using a slab crystalline model to represent the nanocrystal surface. The adsorption was first studied using density functional theory. It was found that the chemisorption of C2H2 on two types of surface oxygen dimers is highly exothermic with the calculated adsorption energies of 3.80 eV and 5.19 eV, respectively. Electron population analysis reveals the origin of the strong interaction between the adsorbate and the ITO(100) surface. Experimental studies on the synthesized ITO nanocrystals using X-ray photoelectron spectroscopy and diffuse reflectance infrared Fourier transform spectroscopy confirm the predicted strong adsorption of C2H2 on ITO surfaces.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.