[vc_empty_space][vc_empty_space]
Solvent effect on bond dissociation enthalpy (Bde) of tetrahydrocurcumin: A theoretical study
Boli L.S.P.a,b, Aisyah N.D.a,b, Khoirunisa V.a,c, Rachmawati H.a, Dipojono H.K.a, Rusydi F.b
a Department of Engineering Physics, Faculty of Industrial Engineering, Institute Teknologi Bandung, Bandung, 40132, Indonesia
b Research Center for Quantum Engineering Design, Universitas Airlangga, Surabaya, 60115, Indonesia
c Institut Teknologi Sumatera, 35365, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2019 Trans Tech Publications Ltd, Switzerland.Solvent effect on bond dissociation enthalpy (BDE) of different functional groups of tetrahydrocurcumin is investigated. This is to evaluate how the polarity of a medium affect BDE and to clarify which functional groups hold the key role in its antioxidant activity through hydrogen transfer. We occupy density functional theory to calculate BDE through geometrical optimization and frequency calculation at six sites of tetrahydrocurcumin in water, methanol and chloroform solvents. The solvents represent polar and non-polar medium. Our result shows that BDE is lower in non-polar medium and hydrogen transfer is favored in this medium. A phenolic group is responsible for the antioxidant activity of tetrahydrocurcumin.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Anti-oxidant activities,Bond dissociation enthalpies,Chloroform solvents,Frequency calculations,Geometrical optimization,Hydrogen transfer,Solvent effects,Tetrahydrocurcumin[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Bond Dissociation Enthalpy,Density Functional Theory,Solvent Effect[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][{‘$’: ‘We thank Institut Teknologi Bandung (ITB) and Research Center for Nanosciences and Nanotechnology (RCNN) for computer facilities support. We also thank ”Hibah Mandat grant 2018 of Air-langga University” that has funded this research. Lusia thanks to Lembaga Pengelola Dana Pendidikan (LPDP) for the doctoral scholarship.’}, {‘$’: ‘We thank Institut Teknologi Bandung (ITB) and Research Center for Nanosciences and Nanotechnology (RCNN) for computer facilities support. We also thank ?Hibah Mandat grant 2018 of Airlangga University? that has funded this research. Lusia thanks to Lembaga Pengelola Dana Pendidikan (LPDP) for the doctoral scholarship.’}][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.4028/www.scientific.net/MSF.966.215[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]