Vibrational spectra and reinvestigation of the crystal structure of a polymeric copper(II)–orotate complex, [Cu(μ-HOr)(H2O)2]n: The performance of new DFT methods, M06 and M05-2X, in theoretical studies

Helios, Katarzyna; Wysokiński, Rafał; Pietraszko, A.; Michalska, Danuta

doi:10.1016/j.vibspec.2010.11.008

Cited by 56 publications

(17 citation statements)

References 36 publications

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“…The lower intensity and the shift in frequency corresponding to m(C=S) confirmed that the complex is formed via conversion of the C=S group to thiolate, indicating that NTSC can act as a monobasic tridentate ligand [22]. The Cu-O and Cu-N stretching vibrations are expected in the range of 600-100 cm -1 , as reported in the literature [23]. The proposed geometry of Cu(II)-NTSC has been optimized by DFT according to the procedure established in the literature [11], and the resulting optimized structure is shown in Fig.…”

Section: Characterization Of Ntsc and Its Copper(ii) Complexsupporting

confidence: 78%

Naringenin Schiff base: antioxidant activity, acid–base profile, and interactions with DNA

Brodowska

Sykuła

Garribba

et al. 2015

Transition Met Chem

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A Schiff base derived from naringenin (NTSC) and its complex with Cu(II) ([Cu(H 3 L)(OAc)]ÁH 2 O, Cu(II)-NTSC) have been synthesized and characterized by physicochemical and spectroscopic methods. EPR studies confirmed that nitrogen, oxygen, and sulfur are the donor atoms bound to Cu(II) in the complex. The geometry of the complex has been modelled using DFT methods. Furthermore, naringenin and NTSC were used for the formation of Cu(II) complexes in solution, for comparison of biological activities. Antioxidant studies confirmed better radical scavenging activity of both NTSC and its Cu(II) complex compared to naringenin. The interaction of these compounds with calf thymus DNA was monitored by UV-Vis spectroscopy.

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Section: Characterization Of Ntsc and Its Copper(ii) Complexsupporting

confidence: 78%

Naringenin Schiff base: antioxidant activity, acid–base profile, and interactions with DNA

Brodowska

Sykuła

Garribba

et al. 2015

Transition Met Chem

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“…M05-2X and M06-2X are claimed to capture ''medium-range'' electron correlation; however, the ''long-range'' electron correlation neglected by these functionals can also be important in the binding of non-covalent complex. Also, these methods have been used in numerous theoretical studies, recently [22][23][24][25][26][27][28].…”

Section: Computational Detailsmentioning

confidence: 99%

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

Sert

Mahendra

Keskinoğlu

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…M05-2X and M06-2X are claimed to capture ''medium-range'' electron correlation; however, the ''long-range'' electron correlation neglected by these functionals can also be important in the binding of noncovalent complex. Also, these methods have been used in numerous theoretical studies, recently [17][18][19][20][21][22][23].…”

Section: Computational Detailsmentioning

confidence: 99%

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

Sert¹,

Mahendra²,

Chandra³

et al. 2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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h i g h l i g h t sThe FT-IR and Laser-Raman spectra of the title compound were recorded in solid phase. The optimized geometry and vibrational frequencies were calculated for the first time. The HOMO-LUMO energies and related molecular properties were evaluated. g r a p h i c a l a b s t r a c t a r t i c l e i n f o In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm À1 ) and Laser-Raman spectra (4000-100 cm À1 ) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

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Vibrational spectra and reinvestigation of the crystal structure of a polymeric copper(II)–orotate complex, [Cu(μ-HOr)(H2O)2]n: The performance of new DFT methods, M06 and M05-2X, in theoretical studies

Cited by 56 publications

References 36 publications

Naringenin Schiff base: antioxidant activity, acid–base profile, and interactions with DNA

Naringenin Schiff base: antioxidant activity, acid–base profile, and interactions with DNA

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

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