مشخصات پژوهش

عنوان	The effect of fullerene and some electron donating/withdrawing substituents on the molecular orbitals, strength and the nature of C@N bond in a number of RCH@NR0 imines: A theoretical study
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Theoretical study Imine Fullerene Electron donating/withdrawing Anomeric effect
چکیده	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.
پژوهشگران	فرحناز ملکی (نفر اول)، صادق صالح زاده (نفر دوم)