Ab Initio Theoretical Study of the Interactions Between CFCl3 and SO2

Abstract

Ab initio calculations have been performed on complexes of CFCl3 with SO2. Ten complexes were found stable, the interaction energies that reflect their stability were corrected by the basis set superposition error and the correction of zero-point energy. The natures of these interactions were investigated by the analysis of natural bond orbital and the atoms in molecules. The results from theoretical calculation indicated that there were the interactions of Cl...O, F...O, Cl...S and F...S between CFCl3 and SO2, furthermore, the non-covalent bonds of Cl...O and Cl...S were the major interaction forces, which provided some data and information for studying the environment problem such as greenhouse effect relevant to CFCl3 and SO2.

Theoretical Study of Charge Carrier Transport in Organic Semiconductors of Tetrathiafulvalene Derivatives

“…An intermolecular short S···S contact is 0.489 nm. In contrast, the shortest contact between chlorine atom and sulfur atom of neighboring molecules is 0.390 nm, which indicates the Cl···S interaction is more remarkable . The neighboring columns both molecules (along b ) are reinforced by C–H···N (the distance of hydrogen bond is 0.310 nm), Cl···S and S···S contacts.…”

“…In contrast, the shortest contact between chlorine atom and sulfur atom of neighboring molecules is 0.390 nm, which indicates the Cl•••S interaction is more remarkable. 59 The 3.2. Frontier Orbitals.…”

“…In contrast, the shortest contact between chlorine atom and sulfur atom of neighboring molecules is 0.390 nm, which indicates the Cl···S interaction is more remarkable. 59 The neighboring columns both molecules (along b) are reinforced by C−H···N (the distance of hydrogen bond is 0.310 nm), Cl···S and S···S contacts. The sandwiched arrangement of molecules in the TClDQ-TTF cell can keep at a minimum of the total interaction energy.…”

Theoretical study on σ- and π-hole carbon⋯carbon bonding interactions: implications in CFC chemistry

“…33 Several theoretical studies have been devoted to analyse the interaction between CFCs and ozone, carbon dioxide and nitrogen oxide molecules, as well as sulphur containing compounds. [34][35][36] While CFCs are considered as an important source of carbon atoms, 37 it is intriguing whether they can undergo carbon bonding interactions with other atmospheric gases, such as carbon monoxide or ethene and ethyne molecules. 38,39 In this regard, we propose to coin the term dicarbon bond, since both the electron donor and acceptor belong are carbon atoms, thus resembling the concept of the dihydrogen bond.…”