Srinivasan Krishnan, Stalin Thambusamy
School of Chemical Sciences, Department of Industrial Chemistry, Alagappa University, Karaikudi 630 003, Tamil Nadu, India.
School of Chemical Sciences, Department of Industrial Chemistry, Alagappa University, Karaikudi 630 003, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Sep 15;130:105-15. doi: 10.1016/j.saa.2014.03.106. Epub 2014 Apr 13.
The formation of host-guest inclusion complex of 2,6-dinitrobenzoic acid (2,6-DNB) with nano-hydrophobic cavity of β-cyclodextrin (β-CD) in solution phase has been studied by UV-visible spectroscopy and electrochemical analysis (cyclic voltammetry, CV). The effect of acid-base concentrations of 2,6-DNB has been studied in presence and absence of β-CD to determination for the ground state acidity constant (pKa). The binding constant of inclusion complex at 303 K was calculated using Benesi-Hildebrand plot and thermodynamic parameter (ΔG) was also calculated. The solid inclusion complex formation between β-CD and 2,6-DNB was confirmed by 1H NMR, 2D 1H NMR (ROESY), FT-IR, XRD and SEM analysis. A schematic representation of this inclusion process was proposed by molecular docking studies using patch dock server.
通过紫外可见光谱和电化学分析（循环伏安法，CV）研究了2,6-二硝基苯甲酸（2,6-DNB）与溶液相中β-环糊精（β-CD）的纳米疏水腔形成主客体包合物的情况。在有和没有β-CD的情况下，研究了2,6-DNB酸碱浓度对基态酸度常数（pKa）测定的影响。使用贝内西-希尔德布兰德图计算了303 K时包合物的结合常数，并计算了热力学参数（ΔG）。通过1H NMR、二维1H NMR（ROESY）、傅里叶变换红外光谱（FT-IR）、X射线衍射（XRD）和扫描电子显微镜（SEM）分析证实了β-CD与2,6-DNB之间形成了固体包合物。使用补丁对接服务器通过分子对接研究提出了这种包合过程的示意图。
