ANALISIS BOND DISSOCIATION ENTHALPY (BDE), PROTON AFFINITY (PA) DAN ELECTRON TRANSFER ENTHALPY (ETE) IKATAN O-H DARI SENYAWA MORIN
Abstract: Research on
Bond dissociation enthalpy
(BDE), Proton Affinity
(PA) and Electron
Transfer enthalpy (ETE) morin
compounds based on
the value of
the enthalpy of
formation (ΔHf) and morin compounds
substituted electrons repellent
group (CH3, OCH3
and NH2) and
electron-withdrawing group (CN,
NO2 and Cl)
has been done.
Further analysis of
Quantitative Structure
Activity Relationship (QSAR)
between the BDE,
PA and ETE
with the structural parameters that include
descriptors atomic charge (qC and qO), the distance between atoms (RCO and ROH)
and the electronic
energy difference (EHOMO
and ELUMO) were
calculated using ab initio
and semiempirical AM1
methods after geometry
optimization stages. OH
groups that exist in each of the
compounds have value morin BDE, PA and ETE different from one another. Results
of correlation test BDE, PA and ETE are calculated based QSAR with results
calculated based on the value of the
enthalpy of formation (ΔHf) each having a price of R2 is 0.835; 0.659; 0,836 and
0,384. From these
results it can
be concluded that
the use of
QSAR to calculate
the value of the BDE, PA and ETE gives relatively good results. ETE BDE
impairment and inversely proportional to the increase in the value of the PA on
the cluster repellent. And a decrease in the value of
PA is inversely
proportional to the
increase in the
value of BDE
and ETE on withdrawing groups.
Penulis: Bunga Rahayu,
Emdeniz, dan Imelda
Kode Jurnal: jpkimiadd150279
