Simulated Infrared Spectra of Ho(III) and Gd(III) Chlorides and Carboxylate Complexes Using Effective Core Potentials in GAMESS

Abstract

The mid- and far-infrared spectra of Ho(III) and Gd(III) chloride hexahydrate, anhydrous Gd(III) formate, Ho(III) and Gd(III) acetate hemihydrate and trihydrate, and Gd(III) benzoate monohydrate have been computed by the ROHF/SBKJC method in GAMESS. The calculated spectra successfully simulated the experimental spectra down to 50 cm(-1). Absorptions due to coordinated water were distinguished from those due to O-C-O bending in chelate rings. The number of water molecules bound to Ln(III) in a complex was successfully predicted from the match of the experimental spectra to the simulated Ln-O vibrations in the far IR.

DFT modeling and spectroscopic study of metal–ligand bonding in La(III) complex of coumarin-3-carboxylic acid

“…Since a bidentate binding of the COO À group to Cu(II) was reported in the literature [18,46] we checked whether this binding is also possible for the La(III) complex with CCA À . We calculated the vibrational spectrum of the La(CCA1) 2+ model system (Fig.…”

Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach

“…The computational studies of molecules 1-4 were performed using the Personal Computer-General Atomic and Molecular Electronic Structure System (PC-GAMESS) version 13.0 [4][5][6][7][8][9][10][11][12][13][14]. The theoretical, steric parameters (stretch, bend, stretch-bend, torsion, non-1,4 VDW, 1,4 VDW, dipole/dipole and steric energy for frame), polarizability, infrared intensities (FTIR), UVvisible and 1 H-NMR study of the titled pesticides in the ground state (a minimum energy state of molecule) were calculated.…”

“…The theoretical, steric parameters (stretch, bend, stretch-bend, torsion, non-1,4 VDW, 1,4 VDW, dipole/dipole and steric energy for frame), polarizability, infrared intensities (FTIR), UVvisible and 1 H-NMR study of the titled pesticides in the ground state (a minimum energy state of molecule) were calculated. For the first time, computational analysis was performed using the Hartree Fork (HF) method with the 6-311 ++ G(d,p) basis set through the GAMESS programme [4][5][6][7][8][9][10][11][12][13], using Cambridge Software ChemBio3D Ultra 13.0.…”

“…was run on PC. In first step, structures of molecules 1-4 were prepared by using Chemdraw [7][8][9][10][11][12][13], and then converted into 3D structures. One by one, all the 3D structures were optimized into minimum energy structure by using the appropriate commands (calculations -GAMESS interfaceset basis (HF-6-311 ++ G(d,p))temperature (298°C)energy minimizationrun).…”

“…To analyse these toxic compounds, either on their development stages or in the environmental compartments, it is obligatory to develop theoretical studies to assist the experimental studies. In literature, few studies have been reported to check the spectral, geometrical, toxicological and biodegradation aspects of contaminants/pesticides [2][3][4][5][6][7][8][9][10][11][12][13][14].…”