Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 135, Issue -, Pages 307-316Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.07.016
Keywords
Schiff base; Crystal structure; FT-IR; FT-Raman spectra; Hyperpolarizability; HOMO-LUMO energy gap
Categories
Ask authors/readers for more resources
The molecular structure of a new Schiff base, 2-[4-hydroxy benzylidene]-amino naphthalene (HBAN) has been examined by HF and B3LYP/6-311++G(d,p) calculations. The X-ray structure was determined in order to establish the conformation of the molecule. The compound, C17H13NO, crystallizes in the orthorhombic, P2(1)2(1)2(1) space group with the cell dimension, a = 6.2867(2), b = 10.2108(3), c = 19.2950(6) angstrom, alpha = beta = gamma = 90 degrees and z = 4. The asymmetric unit contains a molecule of a Schiff base. A strong intermolecular O-H center dot center dot center dot N and a weak C-H center dot O hydrogen bonds stabilized the crystal structure. The vibrational spectra of HBAN have been calculated using density functional theoretical computation and compared with the experimental. The study is extended to the HOMO-LUMO analysis to calculate the energy gap (Delta), Ionization potential (I), Electron Affinity (A), Global Hardness (eta), Chemical Potential (mu) and Global Electrophilicity (w). The calculated HOMO and LUMO energy reveals that the charge transfer occurs within the molecule. (C) 2014 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