The structures of several recently reported organometallic NLO chromophores, (thio-phene) manganese tricarbonyl cations, were fully optimized at the DFT non-local (GGA) level. The calculated results show that the fra...The structures of several recently reported organometallic NLO chromophores, (thio-phene) manganese tricarbonyl cations, were fully optimized at the DFT non-local (GGA) level. The calculated results show that the fragments 2-SC4H3CH=CHC6H4-R in these organometallic chromophores are not planar with dihedral angles of 42.2~59.8 between two aromatic rings, which are different from those of uncoordinated counterparts. Based on the DFT geometry opti-mization, the second-order nonlinear optical polarizabilities were calculated by using RPA method. The calculated results indicate that incorporation of +3Mn(CO) unit with thiophene leads to a sub-stantial increase in the second-order polarizability (b).展开更多
以2,5-二羧酸-3,4-乙撑二氧噻吩为原料,首次采用CuY型分子筛作催化剂应用于3,4-乙撑二氧噻吩合成,反应温度有了明显降低,合成条件更温和,产品收率更高。通过实验探讨了催化剂、温度、溶剂等因素对反应的影响。结果表明:当采用CuY型分子...以2,5-二羧酸-3,4-乙撑二氧噻吩为原料,首次采用CuY型分子筛作催化剂应用于3,4-乙撑二氧噻吩合成,反应温度有了明显降低,合成条件更温和,产品收率更高。通过实验探讨了催化剂、温度、溶剂等因素对反应的影响。结果表明:当采用CuY型分子筛为催化剂、二甲基亚砜为溶剂、反应温度为135℃时,收率最高。产品结构经1 H NMR、13C NMR、IR和元素分析进行了表征。展开更多
The title compound 2, 3-diethoxycarbonyl-4-phenyl-5-morpholinylthiophene (C20H23NO5S, Mr=389. 47) was obtained by the reaction of a-thiobenzoylth-ioformmorpholine with diethyl acetylene dicarboxylate - The crystal is ...The title compound 2, 3-diethoxycarbonyl-4-phenyl-5-morpholinylthiophene (C20H23NO5S, Mr=389. 47) was obtained by the reaction of a-thiobenzoylth-ioformmorpholine with diethyl acetylene dicarboxylate - The crystal is prismatic, spacegroup P1 ( 2), with unit cell constants 2337 observed reflections . X-ray analysis reveals that interatomic dis-tances for C(1 ) -C(2) and C(3) -C (4) are 1. 393 (4), 1. 370 (4) , respectively,which show that they are C=C double bond. The atoms of C(1 ), C(2), C(3), C(4)and S form a thiophene ring. The dihedral ang1es between thiophene ring and C(5) -C(6) -C(7) -C(8) plane, phenyl ring are 31. 42 and 43. 78, respectively. The mor-pholine ring adopts chair conformation.展开更多
文摘The structures of several recently reported organometallic NLO chromophores, (thio-phene) manganese tricarbonyl cations, were fully optimized at the DFT non-local (GGA) level. The calculated results show that the fragments 2-SC4H3CH=CHC6H4-R in these organometallic chromophores are not planar with dihedral angles of 42.2~59.8 between two aromatic rings, which are different from those of uncoordinated counterparts. Based on the DFT geometry opti-mization, the second-order nonlinear optical polarizabilities were calculated by using RPA method. The calculated results indicate that incorporation of +3Mn(CO) unit with thiophene leads to a sub-stantial increase in the second-order polarizability (b).
文摘以2,5-二羧酸-3,4-乙撑二氧噻吩为原料,首次采用CuY型分子筛作催化剂应用于3,4-乙撑二氧噻吩合成,反应温度有了明显降低,合成条件更温和,产品收率更高。通过实验探讨了催化剂、温度、溶剂等因素对反应的影响。结果表明:当采用CuY型分子筛为催化剂、二甲基亚砜为溶剂、反应温度为135℃时,收率最高。产品结构经1 H NMR、13C NMR、IR和元素分析进行了表征。
文摘The title compound 2, 3-diethoxycarbonyl-4-phenyl-5-morpholinylthiophene (C20H23NO5S, Mr=389. 47) was obtained by the reaction of a-thiobenzoylth-ioformmorpholine with diethyl acetylene dicarboxylate - The crystal is prismatic, spacegroup P1 ( 2), with unit cell constants 2337 observed reflections . X-ray analysis reveals that interatomic dis-tances for C(1 ) -C(2) and C(3) -C (4) are 1. 393 (4), 1. 370 (4) , respectively,which show that they are C=C double bond. The atoms of C(1 ), C(2), C(3), C(4)and S form a thiophene ring. The dihedral ang1es between thiophene ring and C(5) -C(6) -C(7) -C(8) plane, phenyl ring are 31. 42 and 43. 78, respectively. The mor-pholine ring adopts chair conformation.
