AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For ...AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For all optimized configurations,there is no imaginary frequency in vibrational analysis.The stable configuration,electronic structure,and some molecular properties of title compounds(heat of formation,dipole moment and energy level of frontal molecule orbital,etc) are frist reported.The calculated results are fully discussed with rspect to the organic structure theory.展开更多
文摘Six novel ferrocene-containing compounds with structure of Fe-C 6H 4-O 2C-C 6H 3(Br)-OC 10 H 21 ,compound 7,and Fe-C 6H 4-N=CH-C 6H 4-O 2C-C 6H 3(Br)-OC nH 2n+1 (Fe:ferrocenyl;n=2,4,6,8,10,compound 8,9,10,11,12)(series Ⅰ)were prepared.Their mesogenic behaviors were studied with DSC and polarized microscopic.The result showsed that compoud 7 did not possess liquid crystalline properties,while series Ⅰ compounds had narrow liquid crystal temperature range.
文摘AM 1 and PM 3 SCF MO calculation have been performed to obtain molecular geometries of 7 1 isopropyl silacyclohexane based liquid crystal compounds biphenyl ethane series by energy gradient completed optimization.For all optimized configurations,there is no imaginary frequency in vibrational analysis.The stable configuration,electronic structure,and some molecular properties of title compounds(heat of formation,dipole moment and energy level of frontal molecule orbital,etc) are frist reported.The calculated results are fully discussed with rspect to the organic structure theory.
