Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

Liu, Ruifeng; Tate, Dennis R.; Clark, Jeffrey A.; Moody, Paula R.; Buren, Alex S. Van; Krauser, Joel A.

doi:10.1021/jp9515693

Cited by 49 publications

(17 citation statements)

References 41 publications

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“…The calculation of vibrational frequencies using DFT provides a promising cost-effective approach for calculating vibrational spectra of large molecules. In the recent theoretical studies, the harmonic vibrational frequencies for a larger number of small and well-studied organic ligands were computed with HF and DFT methods [15][16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

Yurdakul

Badoğlu

2009

Struct Chem

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The geometry, frequency, and intensity of the vibrational bands of imidazo[1,2-a]pyridine (which is abbreviated as impy) were obtained by the density functional theory (DFT) calculations with BLYP, B3LYP, and B3PW91 functionals and 6-31G(d) basis set. The optimized geometric bond lengths and bond angles are in good agreement with the available X-ray data. The infrared spectrum of imidazo[1,2-a]pyridine was computed by the DFT method in order to reproduce the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments. Total energy distribution and isotopic shifts have been calculated in order to help for the perfect assignment of the vibrational modes. The zinc halide complexes Zn(impy) 2 X 2 [X = Cl, Br, and I] have also been synthesized. The compounds were characterized using the elemental analysis, FT-IR spectra, and quantum chemical calculations. The geometry optimization of Zn(impy) 2 X 2 yields distorted tetrahedral environment around Zn ion.

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Section: Introductionmentioning

confidence: 99%

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

Yurdakul

Badoğlu

2009

Struct Chem

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“…Many studies have shown that vibrational frequencies calculated by DFT methods are more reliable than those obtained at MP2 level. 7,8 For VCD spectra calculations, the implementation of direct analytical derivative methods for calculating HFFs, APTs, and AATs 9 is of most importance. Incorporation of gauge invariant atomic orbitals (GIAO) into the calculation of AATs makes it possible to predict the VCD spectra using the DFT method.…”

Section: Introductionmentioning

confidence: 99%

DFT study of vibrational circular dichroismspectra ofd-lactic acid–water complexes

Sadlej

Dobrowolski

Rode

et al. 2006

Phys. Chem. Chem. Phys.

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This paper presents a discussion of the interaction energies, conformations, vibrational absorption (VA, harmonic and anharmonic) and vibrational circular dichroism (VCD) spectra for conformers of monomeric chiral d(-)-lactic acid and their complexes with water at the DFT(B3LYP)/aug-cc-pVDZ and DFT(B3LYP)/aug-cc-pVTZ levels. A detailed analysis has been performed principally for the two most stable complexes with water, differing by lactic acid conformation. The VCD spectra were found to be sensitive to conformational changes of both free and complexed molecules, and to be especially useful for discriminating between different chiral forms of intermolecular hydrogen bonding complexes. In particular, we show that the VCD modes of an achiral water molecule after complex formation acquire significant rotational strengths whose signs change in line with the geometry of the complex. Using the theoretical prediction, we demonstrate that the VCD technique can be used as a powerful tool for structural investigation of intermolecular interactions of chiral molecules and can yield information complementary to data obtained through other molecular spectroscopy methods.

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“…Many studies have shown that molecular structures and vibrational frequencies calculated by DFT methods are more reliable than MP2 methods [11][12][13]. There is sufficient evidence that DFT provides an accurate description of the electronic and structural properties of solids, interfaces, and small molecules.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of serine with water

Gong

Zhou

et al. 2005

Int J of Quantum Chemistry

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ABSTRACT:The hydrogen bonding of 1:1 complexes formed between serine and water molecules were completely investigated in the present study employing ab initio and Density Functional Theory (DFT) methods at varied basis set levels from 6-31g to 6-311ϩϩg (2d,2p). For comparison, we also used the second-order Moller-Plesset Perturbation (MP2) method at the 6-31ϩg(d) level. Twelve reasonable geometries on the potential energy hypersurface of serine and water system were considered with the global minimum, 10 of which are cyclic double-hydrogen bonded structures and the other two are one-hydrogen bonded structures. The optimized geometric parameters and interaction energies for various isomers at different levels were estimated. The infrared spectrum frequencies, IR intensities, and the vibrational frequency shifts are reported. Finally, the solvent effects on the geometries of the serine-water complexes were also investigated using self-consistent reaction-field (SCRF) calculations at the B3LYP/6-311ϩϩg(d,p) level. The results indicate that the polarity of the solvent played an important role in the structures and relative stabilities of different isomers.

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Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

Cited by 49 publications

References 41 publications

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

DFT study of vibrational circular dichroismspectra ofd-lactic acid–water complexes

Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of serine with water

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