Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 149, Issue -, Pages 90-102Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2015.04.028
Keywords
Chalcone; Molecular structure; Spectroscopic analyses; Hartree-Fock; Density functional; Biological evaluations
Categories
Funding
- Research University grant [1001/PFIZIK/811238, 1001/PBIOLOGI/813049]
- Academy of Sciences for the Developing World
- USM
- Malaysian Government
Ask authors/readers for more resources
The structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one (C19H13BrO) crystallized in the triclinic system of P-1 space group. The unit cell dimensions are: a = 5.8944 (9)angstrom, b = 7.8190 (12) angstrom, c = 16.320 (2) angstrom, alpha = 102.4364 (19)degrees, beta = 95.943 (2)degrees, gamma = 96.274 (2)degrees and Z = 2. The physical properties of this compound was determined by the spectroscopic methods (FTIR and H-1 and C-13 NMR). Quantum chemical investigations have been employed to investigate the structural and spectral properties. The molecular structure, vibrational assignments, 1H and 13C NMR chemical shift values, non-linear optical (NLO) effect, HOMO-LUMO analysis and natural bonding orbital (NBO) analysis were calculated using HF and DFT/B3LYP methods with 6-311++G(d,p) basis set in the ground state. The results show that the theoretical calculation of the geometrical parameters, vibrational frequencies and chemical shifts are comparable with the experimental data. The crystal structure is influenced and stabilized by weak C-H center dot center dot center dot pi it interactions connecting the molecules into infinite supramolecular one dimensional ladder-like arrangement. Additionally, this compound is evaluated for their antibacterial activities against gram positive and gram negative strains using a micro dilution procedure and shows activities against a panel of microorganisms. (C) 2015 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available