Scopus
DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers
Brazilian Journal of Physics · Ağustos 2021
Makale Bilgileri
DergiBrazilian Journal of Physics
Yayın TarihiAğustos 2021
Cilt / Sayfa51 · 958-968
Scopus ID2-s2.0-85105282214
Özet
In this study, conformer analysis of isomer structures of para-, meta- and ortho 4-methoxyphenyl piperazine molecules was performed using the Spartan 08 package program. The optimized geometrical parameters, energies for the highest occupied molecular orbital and the lowest unoccupied molecular orbitals, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties and UV–Vis spectral analysis of isomers of the N-(4-methoxyphenyl) piperazine molecule were predicted using the density functional theory (DFT) and TD-DFT/B3LYP/6-311++G(d,p) methods. The theoretical results obtained were compared with experimental results available in the literature so far, and these results were discussed for each isomer. Graphical abstract: [Figure not available: see fulltext.]
Yazarlar (3)
1
Yavuz Ekincioglu
2
Hamdi Şükür Kılıç
3
O. Dereli
Anahtar Kelimeler
DFT
Methoxyphenyl piperazine
NLO
TD-DFT
UV–Vis
Kurumlar
Necmettin Erbakan Üniversitesi
Meram Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Metrikler
4
Atıf
3
Yazar
5
Anahtar Kelime