Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory
نویسندگان
چکیده
منابع مشابه
Molecular structure, vibrational spectroscopic and HOMO, LUMO studies of 4-nitroaniline by density functional method
Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 4-nitroaniline (4NA) were carried out by using Density functional theory (DFT /B3LYP/6-311++G(d,p)/ CC-pvdz / Aug-cc-Pvdz) method. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental X-ray data. The best level of theory in order to reproduce the experimental wav...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
متن کاملExperimental and theoretical vibrational spectroscopic and HOMO, LUMO studies of 1,3-dimethylbarbituric acid
The Fourier transform gas phase (5000-400 cm), solid phase (4000-400 cm) infrared spectra as well as Raman spectra (3500-50 cm) of 1,3-dimethylbarbituric acid have been recorded. Quantum chemical calculations of energies, geometrical structure and vibrational wave numbers of 1,3-dimethylbarbituric acid have been made by density functional method with 6-31G(d,p) as basis set. The best level of t...
متن کاملVibrational Spectroscopic (FTIR And FT-Raman) Studies, HOMO LUMO Analysis, NMR Chemical Shifts And Electrostatic Potential Surface Of 2, 3- Dibromofuran
The FTIR and FT Raman spectra of 2,3dibromofuran have been recorded in the region 4000-400 cm -1 and 4000-100 cm -1 respectively. The optimized geometry, frequency and intensity of vibrational bands of 2,3-dibromofuran were obtained by Density Functional Theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and scaled values have been compared with exp...
متن کاملExperimental and Theoretical Spectroscopic Studies, Charge Distribution Analysis of Single Layered Graphene
Vibrational wavenumber assignments and geometrical parameters of single layer graphene (SLG) were investigated using density functional theory (DFT) with the basis set of 6-31G (d,p). The scaled vibrational assignments are found to be in good agreement with experimental values. The excitation energy, oscillator strength and wavelength were calculated using time dependent density functional theo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: BIBECHANA
سال: 2014
ISSN: 2382-5340,2091-0762
DOI: 10.3126/bibechana.v12i0.11702