Structural and spectroscopic studies on dimerization and solvent-ligand complexes of Theobromine

Bilkan, Mustafa Tuğfan

doi:10.1016/j.molliq.2017.05.051

Cited by 14 publications

(8 citation statements)

References 12 publications

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“…To the best of our knowledge, there are not enough studies in the literature on the investigation of solvent effects on tbH. Recently, we published a solvent effect study on tbH (Bilkan 2017). In the past, Ucun et al have done some quantum chemical calculations on molecular structures and vibrational frequencies of various xanthine derivatives by Hartree-Fock and Density Functional Theories (Ucun et al 2007).…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Bilkan¹

2018

AKU-J. Sci. Eng.

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In this study, the solvent effects on structural, spectroscopic, electronic and thermochemical properties of Theobromine (tbH) were theoretically investigated. The dichloromethane (DCM), dimethylsulfoxide (DMSO) and water (H2O) solvents have been chosen for investigations. Optimized molecular structures of tbH were obtained by using the DFT/B3LYP method with 6-311++G(d,p) basis set in vacuum and in solvent media. Calculated geometric structure parameters were compared with experimental data. In the experimental section, the mid-IR spectrum of tbH was recorded using ATR equipment and compared with calculated vibrational frequencies. tbH-H2O complexes were studied for various binding ratios. The total energies and hydrogen bond lengths of these complexes were discussed in detail. It is seen as the result of this study that N⋯H-O and O⋯H-O non-covalent bonded structures are more stable for all binding versions and hydrogen bond lengths for all tbH-H2O complexes range from 1.8-2.5 Å.

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Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Bilkan¹

2018

AKU-J. Sci. Eng.

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“…Dimer structures usually form in the end result of bonding two monomers with hydrogen bonds. Previous studies have shown that dimerization seriously affects vibrational frequencies [Bilkan et al, 2017]. In this study, it was thought that solid Guanazole was in dimeric structure due to the reasons mentioned above.…”

Section: Dimerization Of Guanazolementioning

confidence: 76%

3,5-diamino-1,2,4-triazole Molekülünün Titreşim Frekanslarının ve Moleküler Parametrelerinin Üzerine Çözücü Etkilerinin bir DFT ve FT-IR Çalışması

Bilkan¹

2018

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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In this paper, solvent environments effects on structural and spectroscopic properties of 3,5-diamino-1,2,4-triazole (Guanazole) antitumor agent have been investigated. Optimized molecular structures were obtained in solvent media. Conformational structures of Guanazole in the gas phase were investigated and the relative population distributions of the conformations were obtained using the Boltzmann distribution. Moreover, the experimental FT-IR spectrum of Guanazole were recorded. In addition, vibrational frequencies and its intensities were calculated for each environment by using of optimized structures and they compared with the experimental data. Density Functional Theory and 6311++G (d,p) basis set were used in the theoretical calculations. Based on the solid phase IR spectrum of pure Guanazole, it was seen that Guanazole is dimeric structure in solid phase. For this reason, the dimer structure of Guanazole has been investigated in detail.

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“…The C-H stretching vibrations in phenyl ring are between 3100 and 3000 cm -1 (Akyıldırım et al, 2017;Silverstein et al, 2005;Bilkan, 2017;Stuart, 2004;Lambert and Shurvell, 1987;Colthup et al, 1964). The C-H stretching bands in phenyl ring were observed at 3090 and 3105 cm -1 in FT-IR spectrum and at 3068 cm -1 in Laser-Raman spectrum.…”

Section: C-h and O-h Vibrationsmentioning

confidence: 99%

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate

Öge

Gökçe

2020

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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In this study, the structural and spectroscopic characterizations (FT-IR, Laser-Raman, 1 H and 13 C NMR and UV-vis spectra) of cyclopentolate were performed using experimental and theoretical methods. Four conformational structures and optimized molecular geometries of the molecule were examined. The vibrational wavenumbers, proton and carbon-13 NMR chemical shifts, UV-Vis. parameters were theoretically obtained for the most stable form of the molecule and the HOMO-LUMO analyses were performed with DFT/B3LYP method at aug-cc-pVDZ basis set. The weak intra-molecular hydrogen bond interaction in O45-H46…N23 group was determined. The 1 H and 13 C NMR chemical shifts were experimentally and theoretically investigated. The assignments of theoretical vibrational modes were obtained using VEDA 4 software in terms of potential energy distribution (PED). The theoretically and experimentally obtained data were found to be consistent with each other.

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Structural and spectroscopic studies on dimerization and solvent-ligand complexes of Theobromine

Cited by 14 publications

References 12 publications

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

3,5-diamino-1,2,4-triazole Molekülünün Titreşim Frekanslarının ve Moleküler Parametrelerinin Üzerine Çözücü Etkilerinin bir DFT ve FT-IR Çalışması

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Theoretical Investigations of Cyclopentolate

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