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Abstract
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A theoretical study on the E and Z isomers of RACH@NAR0 compounds (R = R0, R – R0; R or R0 = CH3, CF3, ph or t-Bu) as well as E isomer of RACH@NACH3 and CH3ACH@NAR (R=C60H or C60CH) molecules is reported. NBO analysis and DFT calculations were used to investigate the effect of R and R0 groups on the strength and the nature of C@N bond in above imines. The relative stabilities of RACH@NAR0 and R0ACH@NAR isomers is also compared. Furthermore, in all compounds the type of p and p* and also HOMO and LUMO molecular orbitals and the energy gap between them is studied. Also three types of anomeric effect in imine compounds having CH3, CF3, ph or t-Bu substituted groups have been assigned.
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