title: Vibrational spectroscopic (FT-IR, FT-Raman, SERS) and quantum chemical calculations of 3-(10,10-dimethyl-anthracen-9-ylidene)-N,N,N-trimethylpropanaminiium chloride (Melitracenium chloride).
abstract: FT-IR, FT-Raman spectra of Melitracenium chloride were recorded and analyzed. SERS spectrum was recorded in silver colloid. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters (SDD) of the title compound are in agreement with the XRD results. The presence anthracene ring modes in the SERS spectrum suggest a tilted orientation with respect to the metal surface. The methyl groups in the title molecule are also close to the metal surface. The first hyperpolarizability, NBO analysis and molecular electrostatic potential results are also reported.
authors.affiliation: Department of Physics, Bharathiar University, Coimbatore, Tamilnadu, India; Department Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: yshymamary@rediffmail.com.
authors.forename: Y Shyma
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: P J
authors.initials: PJ
authors.lastname: Jojo
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: Manpreet
authors.initials: M
authors.lastname: Kaur
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: M S
authors.initials: MS
authors.lastname: Siddegowda
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: H S
authors.initials: HS
authors.lastname: Yathirajan
authors.affiliation: Chemistry Department, CICECO and TEMA-NRD, University of Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Helena I S
authors.initials: HI
authors.lastname: Nogueira
authors.affiliation: Chemistry Department, CICECO and TEMA-NRD, University of Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Sandra M A
authors.initials: SM
authors.lastname: Cruz
mesh_terms: D000873:Anthracenes / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D008745:Methylation; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity
chemical_list: D000873:Anthracenes; D002712:Chlorides; C034020:anthracene
keywords: FT-IR; FT-Raman; Melitracenium; PED; SERS