TY - GEN
T1 - Solvent effect on bond dissociation enthalpy (Bde) of tetrahydrocurcumin
T2 - 4th International Conference on Functional Materials Science, ICFMS 2018
AU - Boli, Lusia Silfia Pulo
AU - Aisyah, Nufida Dwi
AU - Khoirunisa, Vera
AU - Rachmawati, Heni
AU - Dipojono, Hermawan Kresno
AU - Rusydi, Febdian
N1 - Publisher Copyright:
© 2019 Trans Tech Publications Ltd, Switzerland.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
KW - Bond Dissociation Enthalpy
KW - Density Functional Theory
KW - Solvent Effect
UR - http://www.scopus.com/inward/record.url?scp=85071951375&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/MSF.966.215
DO - 10.4028/www.scientific.net/MSF.966.215
M3 - Conference contribution
AN - SCOPUS:85071951375
SN - 9783035714968
T3 - Materials Science Forum
SP - 215
EP - 221
BT - Functional Properties of Modern Materials II
A2 - Darminto, null
A2 - Kurniawan, Budhy
A2 - Risdiana, null
A2 - Watanabe, Isao
A2 - Nugroho, Agustinus Agung
PB - Trans Tech Publications Ltd
Y2 - 13 November 2018 through 15 November 2018
ER -