A Computational Study of Structural, Electronic, and Nonlinear Optical Properties of Phenylpyrroles

BAHAT M., ŞAFAK ASAR Y.

Gazi University Journal of Science, cilt.38, sa.2, ss.973-984, 2025 (ESCI) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 38 Sayı: 2
  • Basım Tarihi: 2025
  • Doi Numarası: 10.35378/gujs.1532985
  • Dergi Adı: Gazi University Journal of Science
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier, Aerospace Database, Aquatic Science & Fisheries Abstracts (ASFA), Communication Abstracts, Metadex, Civil Engineering Abstracts, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.973-984
  • Anahtar Kelimeler: B3LYP, Conformational analysis, Nonlinear optical, Phenylpyrrole, properties, Orbital energy
  • Gazi Üniversitesi Adresli: Evet

Özet

In this study, three structural isomers of phenylpyrrole:1-, 2-, and 3-phenylpyrrole were investigated by using the B3LYP/6-31++G(d,p) level to get the information about their geometry, electronic and nonlinear optical properties. The change in the torsional angle between the pyrrole and phenyl rings was used to investigate the conformational analysis. In addition, we have calculated the electronic properties such as electric dipole moment, frontier orbital energies and energy gap (Eg). Also, we have determined linear, and nonlinear optical (NLO) properties in terms of polarizability and first hyperpolarizability.