Structural, Spectroscopic, Electronic Analysis with Nonlinear Optical Activity of L-Methionine L-Methioninium Hydrogen Maleate: A DFT Study

ÜNAL A., OKUR M., Atalay Y.

Optics and Spectroscopy, cilt.128, sa.5, ss.582-589, 2020 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 128 Sayı: 5
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1134/s0030400x20050173
  • Dergi Adı: Optics and Spectroscopy
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC
  • Sayfa Sayıları: ss.582-589
  • Anahtar Kelimeler: density functional theory, L-methionine L-methioninium hydrogen maleate
  • Bilecik Şeyh Edebali Üniversitesi Adresli: Evet

Özet

© 2020, Pleiades Publishing, Ltd.Abstract: The molecular structure parameters, vibrational wavenumbers, 1H NMR and 13C NMR chemical shifts of L-methionine L-methioninium hydrogen maleate (LMLMHM) were carried out by using density functional theory (DFT) B3LYP and PBEPBE method using 6-311++G(d,p) basis set. The complete structural analysis such as geometric parameters, vibrational data, NMR chemical shifts of LMLMHM were in good agreement with reported experimental findings. The stability of the molecule arising from charge transfer and hyper-conjugative interaction were researched using natural bonding orbital (NBO), and frontier molecular orbital (FMO) analysis. The electrophilic and nucleophilic sides of the title compound were investigated by using molecular electrostatic potential and Mulliken charge populations. The nonlinear optical features were investigated from the dipole, polarizability and hyperpolarizability values at the same theory levels. The computational finding suggests that mentioned compound has a potential to be used as a nonlinear optical materials.