Spectral Analysis of 3-(Adamantan-1-yl)-4-Ethyl-1-[(4-Phenylpiperazin-1-yl) Methyl]-1H-1,2,4-Triazole-5(4H)-Thione

Journal Article · Tue May 15 04:00:00 EDT 2018 · Journal of Applied Spectroscopy

DOI:https://doi.org/10.1007/S10812-018-0633-5· OSTI ID:22810099

Mindarava, Y. L.; Al-Wahaibi, L. H. ^[1]; El-Emam, A. A. ^[2]; Matsukovich, A. S. ^[3]; Gaponenko, S. V. ^[4]

---

1. Princess Nourah Bint Abdulrahman University, College of Sciences (Saudi Arabia)
2. King Saud University, College of Pharmacy (Saudi Arabia)
3. B. I. Stepanov Institute of Physics of the National Academy of Sciences of Belarus (Belarus)
4. Belarusian State University (Belarus)

Vibrational IR (3200–650 cm{sup –1}) and Raman spectra (3200–150 cm{sup –1}) of adamantane-containing 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, which is promising for drug design, were examined. The UV/Vis spectrum (450–200 nm) of the compound in EtOH was measured. Full geometry optimization using density functional theory (DFT) in the B3LYP/cc-pVDZ approximation allowed the equilibrium configuration of the molecule to be determined and IR and Raman spectra to be calculated. Based on these, the experimental vibrational IR and Raman spectra were interpreted and the biological activity indices were predicted. The UV/Vis spectrum of the title compound was simulated at the time-dependent DFT/CAM-B3LYP/cc-pVDZ level with and without solvent effects and at the ab initio multi-reference perturbation theory XMCQDPT2 level. The UV/Vis spectrum that was simulated using the multi-reference XMCQDPT2 approximation agreed very successfully with the experimental data, in contrast to the single-reference DFT method. This was probably a consequence of intramolecular charge transfer.

• OSTI ID: 22810099
• Journal Information: Journal of Applied Spectroscopy, Journal Name: Journal of Applied Spectroscopy Journal Issue: 2 Vol. 85; ISSN 0021-9037
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CYCLOALKANES
DENSITY FUNCTIONAL METHOD
FOURIER TRANSFORMATION
INFRARED SPECTRA
MOLECULES
OPTIMIZATION
PERTURBATION THEORY
RAMAN SPECTRA
SIMULATION
TIME DEPENDENCE
TRIAZOLES