Publication Type : Journal Article
Publisher : IOP Conference Series: Materials Science and Engineering
Source : IOP Conference Series: Materials Science and Engineering, Volume 310, p.012124 (2018)
Url : https://www.researchgate.net/publication/323527699_Structural_elucidation_of_antihemorrhage_drug_molecule_Diethylammonium_25-dihydroxybenzene_sulfonate_-_an_insilico_approach
Campus : Bengaluru
School : School of Engineering
Center : Analytical Chemistry
Department : Chemistry
Year : 2018
Abstract : 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.
Cite this Research Publication : S. Anil Kumar and B.L. Bhaskar, “Structural elucidation of antihemorrhage drug molecule Diethylammonium 2,5-dihydroxybenzene sulfonate - an insilico approach”, IOP Conference Series: Materials Science and Engineering, vol. 310, p. 012124, 2018.