Synthesis, Characterization, Crystal structure and DFT calculations of 1-benzofuran-2-carboxylic acid
Synthesis, Characterization, Crystal structure and DFT calculations of 1-benzofuran-2-carboxylic acid
复制标题
1-苯并呋喃-2-甲酸的合成、表征、晶体结构和DFT计算
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
D. B. Arunakumar
中科院分区：
文献类型：
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作者：
G. Krishnaswamy;N. Desai;K. Potla;P. A. Suchetan;D. B. Arunakumar
本文合成了1-苯并呋喃-2-甲酸，并通过红外光谱、核磁共振氢谱和单晶X射线衍射对其结构进行了表征。晶体属单斜晶系，空间群为P21/n，Z = 4。采用密度泛函方法，在UB 3LYP/6- 31 G（d，p）基组下，用Gaussian 03软件计算了其振动频率和优化的几何参数。计算的振动频率和优化的几何参数（键长和键角）与实验测量值进行了比较，发现彼此吻合得很好。此外，分子静电势图，态密度，前线分子轨道和其他相关的分子能量值已使用相同的理论计算进行了评估。
In this study, 1-benzofuran-2-carboxylic acid was synthesized and characterized by FT-IR, 1HNMR and single crystal XRD analysis. The compound crystallizes in monoclinic system with space group P21/n and Z = 4. Its vibrational frequencies and optimized geometric parameters has been calculated using DFT method with UB3LYP/6-31G (d, p) basis sets by Gaussian 03 software. The calculated vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were compared with experimentally measured values and found to be in good agreement with each other. Additionally, molecular electrostatic potential maps, density of states, frontier molecular orbitals and the other related molecular energy values have been evaluated using the same theoretical calculations.