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丙氨酸晶体太赫兹振动光谱的实验和理论研究 被引量:12
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作者 王果 王卫宁 《物理化学学报》 SCIE CAS CSCD 北大核心 2012年第7期1579-1585,共7页
利用太赫兹时域光谱和低频拉曼光谱仪研究了丙氨酸晶体在0.2-2.6THz范围内的太赫兹吸收和拉曼散射光谱.研究表明:在该低频范围有四个振动模式,其中两个只具有拉曼活性,其余两个同时具有红外和拉曼活性.基于B3LYP杂化密度泛函的自洽场晶... 利用太赫兹时域光谱和低频拉曼光谱仪研究了丙氨酸晶体在0.2-2.6THz范围内的太赫兹吸收和拉曼散射光谱.研究表明:在该低频范围有四个振动模式,其中两个只具有拉曼活性,其余两个同时具有红外和拉曼活性.基于B3LYP杂化密度泛函的自洽场晶体轨道法对丙氨酸周期性结构进行了理论研究和光谱计算.通过比较实验和理论结果,指认了实验光谱特征峰所属的不可约表示.通过理论计算得到的图形,得出在此低频范围的振动模式主要包含分子间氢键的扭转和摇摆运动. 展开更多
关键词 丙氨酸晶体 太赫兹吸收光谱 太赫兹拉曼光谱 氢键 密度泛函理论
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Synthesis and Crystal Structure of O,O-Dimethyl-N-(β-triphenylgermanyl)propionyl-α- aminobenzylphosphonates 被引量:2
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作者 叶勇 曾强 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2001年第3期195-198,共4页
The title compound (C30H32NO4PGe), O,O-dimethyl-N-(β-triphenylgermanyl) propionyl-α-aminobenzylphosphonates was synthesized by a convenient method, and its crystal structure was determined by single-crystal X-ray di... The title compound (C30H32NO4PGe), O,O-dimethyl-N-(β-triphenylgermanyl) propionyl-α-aminobenzylphosphonates was synthesized by a convenient method, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal is triclinic, space group P-1 with parameters: a=9.7753(5), b=11.5773(5), c=13.5059(6) ?, α=104.185(1),β= 95.971(1), γ =96.727(1)°, V=1457.63(12) ?3, Z=2, Mr=574.13, Dc=1.308 g/cm3, λ=0.71073 ?, μ = 1.139mm-1, and F(000)=596. The structure was solved by direct methods. The structure was refined to R=0.0257, wR=0.0705 for 5080 observed reflections with I >2σ(I).The result of structure analysis indicates that atom Ge is sp3 hydridized because the arrangement of the four carbon atoms bonded to it is a distorted tetrahedron. The geometry of the three phenyl groups linking with the Ge atom looks like a propeller form. 展开更多
关键词 crystal structure α-aminobenzylphosphonates β-triphenylgermanyl propionic acid SYNTHESIS
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