Substituent effects on some calculated NMR data in T-shaped configuration of benzene dimer

Some NMR data of T-shaped configuration of benzene dimer are theoretically examined in the presence of different substituents. The geometries are optimized at MP2/6–311++G(d,p) level of theory. The NMR calculations are performed at B3LYP/6-311++G(d,p) and PBE0/6-311++G(d,p) levels. The correlation between NMR data and electron-donating (or -withdrawing) of substituents is investigated. Linear relationships between Hammett constants and some NMR data can be found with good correlation coefficients. In addition to geometrical features and binding energies, the study of the topological properties of electron charge density aids in better understanding of NMR data in these complexes.