Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid.
The FTIR and FT-Raman spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid were recorded and the structural and spectroscopic data of the molecule in the ground state were calculated using Hartree-Fock and Density Functional Method (B3LYP). The most stable conformer was optimized and the structural and vibrational parameters were determined. With the observed FTIR and FT-Raman data, a complete vibrational band assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties, Mulliken and natural atomic charge distribution were calculated using both Hartree-Fock and Density Functional Method and compared. UV-Visible and HOMO-LUMO analysis were carried out. (1)H and (13)C NMR chemical shifts of the molecule were calculated using gauge including atomic orbital method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The first order hyperpolarizability (β) and molecular electrostatic potential of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemically reactive site in the molecule.
P.G. Department of Physics, Women's Christian College, College Road, Chennai 600006, TN, India; Department of Physics, Periyar University, Salem 636011, TN, India.
J Sharmi
JS
Kumar
Department of Physics, Women's Christian College, College Road, Chennai 600006, TN, India. Electronic address: devi_renuga@yahoo.com.
T S Renuga
TS
Devi
Department of Physics, C. Kandaswami Naidu College for Men, Anna Nagar East, Chennai 600102, TN, India.
G R
GR
Ramkumaar
P.G. Department of Physics, Women's Christian College, College Road, Chennai 600006, TN, India.
A
A
Bright
D000476:Alkanesulfonates / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D010879:Piperazines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
D000476:Alkanesulfonates; D010879:Piperazines; C002634:ethane sulfonate
FTIR; Fukui function; HEPES; HOMO–LUMO; NMR