Akademik Veri Yönetim Sistemi
17th INTERNATIONAL CONFERENCE ON ENGINEERING & NATURAL SCIENCES, Praha, Çek Cumhuriyeti, 3 - 07 Mayıs 2025, ss.447-453, (Tam Metin Bildiri)
This
study focuses on the detailed investigation of the electronic and molecular
interaction properties of the N-Ethyl-p-toluenesulfonamide (NEPTS) molecule.
Density Functional Theory (DFT), a widely used and reliable computational
method in quantum chemistry, will be employed to evaluate the structural and
electronic characteristics of the molecule. DFT provides critical insights into
molecular reactivity, stability, and electronic distribution. The optimized
geometry, HOMO and LUMO energy levels, HOMO-LUMO gap, dipole moment,
electrostatic potential (MEP) surfaces, and vibrational frequencies of NEPTS
will be calculated. These parameters will help identify the molecule’s charge
distribution and reactive regions. The results will offer valuable information
on the chemical reactivity and thermodynamic stability of NEPTS and support its
potential evaluation in the field of materials science. In particular, the
HOMO-LUMO gap and dipole moment are expected to serve as key indicators of its
suitability for electronic and opto electronic applications. By quantitatively
analyzing the fundamental electronic and structural properties of NEPTS, this
study aims to contribute to the development of new functional materials with
potential technological applications.