title: FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes vibrations was done using GAR2PED program. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with the XRD data. The calculated first hyperpolarizability is high and the title compound is an attractive candidate for further studies in nonlinear optical applications. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential is calculated for the optimized geometry of the molecule.
authors.affiliation: Department of Physics, Karpagam University, Eachanari, Coimbatore, Tamil Nadu, India; Christhu Jyothi Public School, Rajakkad, Idukki, Kerala, India.
authors.forename: S H
authors.initials: SH
authors.lastname: Rosline Sebastian
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia; Pharmaceutical and Drug Industries Research Division, Department of Medicinal and Pharmaceutical Chemistry, National Research Centre, Dokki, Giza 12622, Egypt.
authors.forename: Mohamed I
authors.initials: MI
authors.lastname: Attia
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Maha S
authors.initials: MS
authors.lastname: Almutairi
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Ali A
authors.initials: AA
authors.lastname: El-Emam
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D004583:Electrons; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014230:Triazoles / Q000737:chemistry*
chemical_list: D014230:Triazoles; C045575:1,2,4-triazole
keywords: Adamantane; FT-IR; FT-Raman; MEP; Thione