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Abstract
For the first time, the intermolecular orbital interaction between benzene and methane in the benzene-methane complex, a representative of weak interaction system, has been studied by us using ab initio calculations based on different methods and basis sets. Our results demonstrate obvious intermolecular orbital interaction between benzene and methane involving orbital overlaps including both occupied and unoccupied orbitals. Similar to interatomic orbital interaction, the intermolecular interaction of orbitals forms “bonding” and “antibonding” orbitals. In the interaction between occupied orbitals, the total energy of the complex increases because of the occupation of the antibonding orbital. The existence of the CH-π hydrogen bond between benzene and methane causes a decrease in rest energy level, leading to at least −1.51 kcal/mol intermolecular interaction energy. Our finding extends the concept of orbital interaction from the intramolecular to the intermolecular regime and gives a reliable explanation of the deep orbital reformation in the benzene-methane complex.
Highlights
For the first time, the intermolecular orbital interaction between benzene and methane in the benzenemethane complex, a representative of weak interaction system, has been studied by us using ab initio calculations based on different methods and basis sets
In order to understand how the weak CH-π interaction causes orbital reformation, we systematically examine the electronic properties of the benzene-methane complex, including density of states (DOS), projected density of states (PDOS), and overlap population density of states (OPDOS), at different levels of ab initio calculations
We report for the first time the interaction of intermolecular orbitals between benzene and methane
Summary
The intermolecular orbital interaction between benzene and methane in the benzenemethane complex, a representative of weak interaction system, has been studied by us using ab initio calculations based on different methods and basis sets. The energy of the bonding orbital and the energy of the antibonding orbital are respectively lower and higher than that of the original atomic orbitals As their understanding of orbital interaction theory increased, chemists found that orbital interactions exist between atoms and within special organic molecules through space (TS) and through bond (TB)[2,3,4]. In order to understand how the weak CH-π interaction causes orbital reformation, we systematically examine the electronic properties of the benzene-methane complex, including density of states (DOS), projected density of states (PDOS), and overlap population density of states (OPDOS), at different levels of ab initio calculations. Of methane and between the unoccupied orbitals of benzene and methane, resulting in the formation of new molecular orbitals
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