L-天冬酰胺 L-酒石酸单晶的理化性质：一种新型的非线性光学材料。
Physico chemical properties of L-asparagine L-tartaric acid single crystals: a new nonlinear optical material.
机构信息
Crystal Growth Lab, Departamento de Física de Materiales, Universidad Autónoma de Madrid, Madrid 28049, Spain; Department of Physics, ARSD College, University of Delhi, New Delhi 110 021, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:172-6. doi: 10.1016/j.saa.2013.08.086. Epub 2013 Sep 4.
L-asparagine L-tartaric acid single crystals of size 14 mm×12 mm×5 mm were grown. The morphology was recorded during its live growth process using inverted microscope. Structural confirmation of grown crystals was done by powder X-ray diffraction. The grown crystals are optically transparent. The Highest occupied molecular orbital and lowest unoccupied molecular orbital energy gap was obtained using the RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. The dipole moment calculated by RHF is 5.1716 D and by B3LYP is 2.8302 D. The calculated gas phase polarizability is 16.63791Å(3).
生长出尺寸为 14mm×12mm×5mm 的 L-天冬酰胺 L-酒石酸单晶。使用倒置显微镜记录其生长过程中的形貌。通过粉末 X 射线衍射对生长晶体进行结构确认。生长出的晶体是光学透明的。使用 RHF/6-31G(d,p)和 B3LYP/6-31G(d,p)理论计算水平获得最高占据分子轨道和最低未占据分子轨道能隙。通过 RHF 计算出的偶极矩为 5.1716 D，通过 B3LYP 计算出的偶极矩为 2.8302 D。计算出的气相极化率为 16.63791Å(3)。
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