Structural elucidation of antihemorrhage drug molecule Diethylammonium 2,5-dihydroxybenzene sulfonate - an insilico approach

International Conference on Advances in Materials and Manufacturing Applications 2017

Anil Kumar, S.^1 ; Bhaskar, B.L.^1

Department of Chemistry, Amrita School of Engineering, Bengaluru, Amrita Vishwa Vidyapeetham, Amrita University, India^1

关键词: computational;    diethylammonium 2,5-dihydroxybenzene sulfonate;    Ethamsylate;    FTIR;    Gaussians;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/310/1/012124/pdf
DOI  :  10.1088/1757-899X/310/1/012124

来源: IOP

【 摘 要 】

Ab-initio computational study of antihemorrhage drug molecule diethylammonium 2,5-dihydroxybenzene sulfonate, popularly known as ethamsylate, has been attempted using Gaussian 09. The optimized molecular geometry has been envisaged using density functional theory method at B3LYP/6-311 basis set. Different geometrical parameters like bond lengths and bond angles were computed and compared against the experimental results available in literature. Fourier transform infrared scanning of the title molecule was performed and vibrational frequencies were also computed using Gaussian software. The presence of O-H - -O hydrogen bonds between C6H5O5S-anions and N-H - -O hydrogen bonds between anion and cation is evident in the computational studies also. In general, satisfactory agreement of concordance has been observed between computational and experimental results.