title: Vibrational spectra, NBO analysis, HOMO-LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations.
abstract: The experimental FT-IR and FT-Raman spectra of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione were recorded. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of density functional theory. Reliable vibrational assignments and molecular orbital have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The calculated first hyperpolarizability of the title compound is 2.82×10(-30) esu which is 21.69 times that of the standard NLO material urea. MEP was performed by the B3LYP level and the predicted infrared intensities and Raman activities have also been reported. Quantum chemical parameters were arrived from the frontier molecular orbital theory. The calculated geometrical parameters are in agreement with experimental results. From the MEP it is evident that the negative charge covers the CO groups and the positive region is over the rings and NH group.
authors: Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, India. Electronic address: yshymamary@rediffmail.com.
authors: Y Shyma
authors: YS
authors: Mary
authors: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors: Nasser R
authors: NR
authors: El-Brollosy
authors: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia; King Abdullah Institute for Nanotechnology (KAIN), King Saud University, Riyadh 11451, Saudi Arabia.
authors: Ali A
authors: AA
authors: El-Emam
authors: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors: Omar A
authors: OA
authors: Al-Deeb
authors: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: P J
authors: PJ
authors: Jojo
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
authors: C Yohannan
authors: CY
authors: Panicker
authors: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors: Christian
authors: C
authors: Van Alsenoy
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D008958:Models, Molecular; D012984:Software; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014227:Triazines / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D014227:Triazines; C093444:1,2,4-triazine
keywords: FT-Raman; FTIR; Hyperpolarizability; MEP; Triazine