Abstract
References
- AIST, (2017). National Institute of Advanced Industrial Science and Technology Spectral Database for Organic Compounds, SDBS.http://sdbs.db.aist.go.jp/sdbs/cgibin/cre_index.cgi, (Accessed on 10 March 2017).
- Alpaslan, Y.B., Gökce, H., Alpaslan, G., Macit, M. (2015). Spectroscopic Characterization and Density Functional Studies of (Z)-1-[(2-methoxy-5-(trifluoromethyl)phenylamino)methylene]naphthalene-2(1H)-one, Journal of Molecular Structure, 1097, 171-180.
- Anderson, R.J., Bendell, D.J., Groundwater, P.W. (2004). Organic Spectroscopic Analysis, The Royal Society of Chemistry, Sanderland UK.
Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of PTert-Butylphenyl Salicylate
Abstract
The spectroscopic investigations of
p-tert-butylphenyl salicylate (C17H18O3)
molecule were performed using 13C and 1H NMR chemical
shifts, FT-IR and Raman spectroscopies. Molecular geometric optimizations,
vibrational frequencies, Carbon-13 and Proton NMR chemical shifts (in vacuum
and chloroform), HOMO-LUMO properties, natural bond orbital (NBO) analysis,
nonlinear optical properties and thermodynamic parameters of p-tert-butylphenyl
salicylate molecule was studied using B3LYP, B3PW91, M06-2X and CAM-B3LYP
functionals in DFT method at the 6-311++G(d,p) basis set. NBO analysis was
carried out to investigate the intramolecular hyrogen bonding (O-H...O)
in the title molecule. Some of the molecular properties such as ionization
potential (I), electron affinity (A), chemical hardness (h), chemical softness (z), electronegativity (χ), chemical potential (μ)
and electrophilicity index (w) parameters were determined via
HOMO and LUMO energies of the title molecule. Also, quantum chemical
computations were performed to determine the dipole moment (µtotal), mean polarizability
(α), anisotropy of the polarizability
(∆α) and first hyperpolarizability (β0) values. Thermochemical
properties of the title molecule were investigated with the aforementioned
calculation levels. The recorded experimental spectroscopic results were found
to be in good agreement with the computed data.
Keywords
NMR chemical shifts NLO properites Thermodynamic properties P-tert-butylphenyl salicylate Vibrational spectroscopy
References
- AIST, (2017). National Institute of Advanced Industrial Science and Technology Spectral Database for Organic Compounds, SDBS.http://sdbs.db.aist.go.jp/sdbs/cgibin/cre_index.cgi, (Accessed on 10 March 2017).
- Alpaslan, Y.B., Gökce, H., Alpaslan, G., Macit, M. (2015). Spectroscopic Characterization and Density Functional Studies of (Z)-1-[(2-methoxy-5-(trifluoromethyl)phenylamino)methylene]naphthalene-2(1H)-one, Journal of Molecular Structure, 1097, 171-180.
- Anderson, R.J., Bendell, D.J., Groundwater, P.W. (2004). Organic Spectroscopic Analysis, The Royal Society of Chemistry, Sanderland UK.
Details
| Primary Language | English |
|---|---|
| Subjects | Metrology, Applied and Industrial Physics, Material Production Technologies |
| Journal Section | Research Articles |
| Authors | |
| Publication Date | March 25, 2018 |
| Acceptance Date | March 7, 2018 |
| Published in Issue | Year 2018 Volume: 2 Issue: 1 |
