Abstract:
The potential surface of internal rotation in the pair interaction between molecules of nematic liquid crystal
with the general formula XC6H4OR (X = H, F, Cl, Br, CN, NO2 and R = CH2CCC6H5) has been investigated
by ab initio methods in the RHF/6-31G(d) approximation. It is shown that the shape of the potential surface is
modified for phenylpropargyl ethers of phenols with electron-donating substituents and unsubstituted ether,
passing from a single molecule to molecular pair. However, ab initio calculations predict the same stable conformation for all examined ethers.
