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Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis
(SPRINGER/PLENUM PUBLISHERS, 2011)
This work presents the synthesis and characterization of a novel compound, 4-(thiophene-3-ylmethoxy)phthalonitrile (TMP). The spectroscopic properties of the compound were examined by FT-IR, FT-Raman, NMR, and UV techniques. ...
Investigations of Structural, Elastic, Electronic and Thermodynamic Properties of X2TiAl Alloys: A Computational Study
(WALTER DE GRUYTER GMBH, 2018)
First-principle calculations have been adopted in order to reveal and deeply understand the structural, electronic, elastic, thermodynamic, and vibrational properties of full-Heusler X2TiAl (X = Au, Ru, and Zr) alloys in ...
Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)
The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform ...
Computational investigations of mechanical and dynamical properties of gold-based compounds (X3Au, X = Ti, Zr and V)
(ELSEVIER SCIENCE BV, 2018)
The structural, elastic, electronic and phonon properties of X3Au (X = Ti, Zr and V) compounds in the A15 structure were obtained in the framework of the density functional theory (DFT) within the generalized gradient ...
An experimental and theoretical study of molecular structure and vibrational spectra of 3-and 4-pyridineboronic acid molecules by density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)
The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were ...
Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and ...
Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
In this study, the structural properties of hippuric acid (C(9)H(9)NO(3), HA) were studied using density functional theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized at ...
FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid
(ELSEVIER SCIENCE BV, 2010)
In this work, the molecular conformation, vibrational and electronic analysis of 2-aminoterephthalic acid are presented for the ground state using FT-IR experimental technique and density functional theory (DFT) employing ...
Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid
(ELSEVIER, 2009)
In this work, the experimental and theoretical study on the structures and vibrations of 3,4-dichlorophenylboronic acid (3,4-dcpba, C6H3B(OH)(2)Cl-2) are presented. The Fourier Transform Infrared spectra (4000-400 cm(-1)) ...
Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations
(TAYLOR & FRANCIS LTD, 2012)
FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled ...
