Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide

Jian, Fang Fang; Zhao, Pu; Bai, Zheng Shuai; Zhang, Lan

doi:10.1007/s11224-005-8254-z

Cited by 92 publications

(43 citation statements)

References 30 publications

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“…The result in the differences of bond parameters between the calculated and experimental values depend on the existence of the crystal field along with the inter-molecular interactions connects the molecules together in the solid state. 34 The calculated geometric parameters by using the B3LYP/6-31G(d) method are in good agreement with the X-ray structure, in spite of the observed differences, in general.…”

supporting

confidence: 57%

Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

Zeyrek¹

2013

Journal of the Korean Chemical Society

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ABSTRACT. Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (µ), linear polarizability (α), and first-order hyperpolarizability (β) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

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supporting

confidence: 57%

Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

Zeyrek¹

2013

Journal of the Korean Chemical Society

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“…We note that the experimental results are for the solid phase and the theoretical calculations are for the gas phase. In the solid state, the existence of a crystal field along with the intermolecular interactions connect the molecules together, which results in the difference in bond parameters between the calculated and experimental values 28 .…”

Section: Dft Calculationsmentioning

confidence: 99%

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

Murugavel¹,

Vijayakumar²,

Nagarajan³

et al. 2014

J. Chil. Chem. Soc.

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The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C 21 H 20 N 6 O), was synthesized and structurally characterized by elemental analysis, 1 H NMR, 13 C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H…N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H N and C-H N hydrogen bonds, each generating alternate R 2 2 (8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H…O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.

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“…Theoretical studies can further advance the understanding of the molecular properties of TSC compounds and their complexes with transitional metals, and a few such studies have been recently reported [36][37][38][39][40][41]. Some studies have focused on optimized geometries and conformational distribution [37,38] while others have focused mainly on their NMR properties [39][40][41].…”

Section: 'mentioning

confidence: 99%

“…Some studies have focused on optimized geometries and conformational distribution [37,38] while others have focused mainly on their NMR properties [39][40][41]. We recently reported the results of a hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones [42].…”

Section: 'mentioning

confidence: 99%

A theoretical investigation on the isomerism and the NMR properties of thiosemicarbazones

Silva

Albu

2007

Open Chemistry

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Hybrid density functional theory calculations at the mPW1PW91/6-31+G(d,p) level of theory have been used to investigate the optimized structures and other molecular properties of five different series of thiosemicarbazones. The investigated compounds were obtained from acenaphthenequinone, isatin and its derivatives, and alloxan. The focus of the study is the isomerism and the NMR characterization of these thiosemicarbazones. It was found that only one isomer is expected for thiosemicarbazones and methylthiosemicarbazones, while for dimethylthiosemicarbazones, two isomers are possible. All investigated thiosemicarbazones exhibit a hydrazinic proton that is highly deshielded and resonates far downfield in the proton NMR spectra. This proton is a part of a characteristic sixmembered ring, and its NMR properties are a result of its strong, intermolecular hydrogen bond. The relationships between the calculated 1 H and 13 C NMR chemical shifts and various geometric parameters are reported.

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Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide

Cited by 92 publications

References 30 publications

Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

Crystal Structure and DFT Studies of 4-(1-Benzyl-5-Methyl-1h-1,2,3-Triazol-4-Yl)-6-(3- Methoxyphenyl)pyrimidin-2-Amine

A theoretical investigation on the isomerism and the NMR properties of thiosemicarbazones

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