Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes

Jian, Fang Fang; Zhao, Pu; Qian, Yu; Wang, Qing X.; Jiao, Kui

doi:10.1021/jp037926o

Cited by 23 publications

(10 citation statements)

References 39 publications

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“…Aforementioned comparisons suggest that, despite some differences, the B3LYP/ 6-311G** method can give satisfactory calculational precision for the system studied here. 31 The optimized geometry obtained by B3LYP/6-311G* method can well reproduce the crystal structure of the title compound, which are the bases for the following discussions, such as the vibrational frequencies, electronic absorption spectra and thermodynamic properties and so on.…”

Section: Resultsmentioning

confidence: 93%

Synthesis, Crystal Structure, Spectra Characterization and DFT Studies on a Di-Cycle Pyrazoline Derivative

Song¹,

Zhao²,

Zhang³

2010

Bulletin of the Korean Chemical Society

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A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-(α-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-311G** basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-311G** method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-311G** method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n → π* and π → π* transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between C

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Section: Resultsmentioning

confidence: 93%

Synthesis, Crystal Structure, Spectra Characterization and DFT Studies on a Di-Cycle Pyrazoline Derivative

Song¹,

Zhao²,

Zhang³

2010

Bulletin of the Korean Chemical Society

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“…On the contrary, in view of the bond angles difference between the experimental and calculated values, B3LYP method gives biggest difference 1.4945°f or N(2)-C(9)-N(3) bond angle and HF method gives the biggest difference 1.2985°for N(2)-C(9)-S(1) bond angle. In spite of these differences, both the methods give satisfactory calculational precision [29], which shows that both the optimized geometries calculated by B3LYP/6-311G** and HF/6-311G** methods can well reproduce the crystal structure of the title compound. Based on these two optimized geometries, the vibrational frequencies, electronic absorption spectra and thermodynamic properties are discussed as follows.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, and quantum chemical calculational studies on 3-p-methylphenyl-4-amino- 1, 2, 4-triazole-5-thione

Zhao

Zhang

et al. 2007

Struct Chem

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The title compound of 3-p-methylphenyl-4-amino-1, 2, 4-triazole-5-thione was synthesized and characterized by elemental analysis, IR, electronic spectra, and X-ray single crystal diffraction. Quantum chemical calculations of the structure, natural bond orbital, and thermodynamic functions of the title compound were performed by using B3LYP/6-311G** and HF-6-311G** methods. Both the methods can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, and B3LYP/6-311G** method is superior to HF/6-311G** method to predict the vibrational frequencies. Electronic absorption spectra calculated by B3LYP/6-311G** method have some red shifts compared with the experimental ones and natural bond orbitals analyses indicate that the two absorption bands are mainly derived from the contribution of n ? p * and p ? p * transitions. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between C 0 p,m , S 0 m , H 0 m , and temperatures.

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“…The contribution of C(19), S(1), and C(7) reaches 34.28, 30.36, and 18.28%, respectively. The contribution of S (2) and N(1) decreases to 8.00 and 0.80%, respectively. As can be seen in Figure 3, it is easy to conclude that when electrons are excited from HOMO to LUMO, they will mainly transmit from the S(2), S(1), and N(1) to the S(1), C(7), and C(8) atoms.…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 88%

“…With the development of computer hardware, software, and computational methods, it is possible to correctly describe the physicochemical properties of relatively small molecules from the first principles [2][3][4]. In recent years, density functional theory (DFT) has been favorite in theoretical modeling.…”

mentioning

confidence: 99%

Combined experimental and computational modeling studies on 3,5‐dimethyl‐pyrazole‐1‐carbodithioic acid benzyl ester

Shi

Zhao

et al. 2011

Int J of Quantum Chemistry

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ABSTRACT:The title compound, 3,5-Dimethyl-pyrazole-1-carbodithioic acid benzyl ester, has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra, and UV-Vis spectrum. The crystal belongs to orthorhombic, space group P212121, with a ¼ 5.3829(15), b ¼ 11.193(3), c ¼ 21.824(6) Å , V ¼ 1315.0(6) Å 3 , and Z ¼ 4. The molecules are connected via intermolecular C-HÁÁÁN hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular C-HÁÁÁS hydrogen bonds. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/ 6-31G(d) basis set. The time-dependent DFT (TD-DFT) calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-Vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

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Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes

Cited by 23 publications

References 39 publications

Synthesis, Crystal Structure, Spectra Characterization and DFT Studies on a Di-Cycle Pyrazoline Derivative

Synthesis, Crystal Structure, Spectra Characterization and DFT Studies on a Di-Cycle Pyrazoline Derivative

Synthesis, characterization, and quantum chemical calculational studies on 3-p-methylphenyl-4-amino- 1, 2, 4-triazole-5-thione

Combined experimental and computational modeling studies on 3,5‐dimethyl‐pyrazole‐1‐carbodithioic acid benzyl ester

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