Page 63 - IPCoSME 2021

1 INTERNATIONAL POSTGRADUATE CONFERENCE ON SCIENCE AND MARINE ENVIRONMENT 2021
st
(IPCoSME 2021)
“Environmental Sustainability Enhancement Through the Collaboration of Sciences”

RC-08

INVESTIGATING THE PLAUSIBLE CONFORMATION AND ANION RECEPTOR
POTENTIAL OF FLEXIBLE AMIDE LIGANDS VIA THEORETICAL AND

EXPERIMENTAL APPROACHES

NUR SHUHAILA HARYANI ABD HARIS , MOHD SUKERI MOHD YUSOF ,
1,2
1
3
FAZIRA ILYANA ABDUL RAZAK AND MAISARA ABDUL KADIR 1,2*

1 Faculty of Science and Marine Environment, Universiti Malaysia Terengganu, 21030 Kuala
Nerus, Terengganu, Malaysia.
2 Advanced Nano Materials Research Group, Faculty of Science and Marine Environment,
Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
3 Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM
Johor Bahru, Johor, Malaysia

*Corresponding author email: maisara@umt.edu.my

Abstract: The flexibility in the structure of molecules allows the compounds to exhibit more
than one conformation to be adopted, such as in a cis-cis or cis-trans conformations. This

conformation is important to be understood especially in the design of anion receptors, that

require a cis-cis conformation targeting for larger space of anion pocket. In this study, the
conformations and anion receptor potential of three novel amide compounds namely 1,2-

bis[N,N’-6-(4-pyridylmethylamido)pyridyl-2-carboxyamido]butane (L1), 1,2-bis[N,N’-6-(4-
pyridylmethylamido)pyridyl-2-carboxyamido]pentane (L2) and 1,2-bis[N,N’-6-(4-

pyridylmethylamido)pyridyl-2-carboxyamido]hexane (L3) were investigated via
spectroscopic and theoretical approaches. The density functional theory (DFT) studies reveal

that the three compounds are stable in the U-shaped or cis-cis conformation with optimization
-1
-1
-1
energies calculated as -4989268.52 kJmol , -5092503.75 kJmol and -5195687.84 kJmol
respectively, compared to the trans-cis conformations. Investigation using UV Vis titration
showed that compound L3 has high potential to bind with chloride anions, compared to other
investigated anions.

Keywords: amide, spacer, flexible, DFT, computational, anions

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