The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)-N′-(naphthalen-1yl)-thiourea by Hartree–Fock and density functional methods

Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gün

doi:10.1016/j.saa.2008.10.049

Cited by 27 publications

(20 citation statements)

References 40 publications

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“…The medium-strong υ C=O band in the IR spectra of all the compounds of series 1a-1d appeared at 1691-1686 cm -1 , which is lower than that of the ordinary carbonyl absorption (1730 cm -1 ); this may be attributed to the formation of hydrogen bonds. These results agree with previously reported data [24]. Melone [36].…”

Section: Chemistrysupporting

confidence: 94%

Synthesis, spectroscopic characterization, crystal structure and antifungal activity of thiourea derivatives containing a thiazole moiety

et al. 2010

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Section: Chemistrysupporting

confidence: 94%

Synthesis, spectroscopic characterization, crystal structure and antifungal activity of thiourea derivatives containing a thiazole moiety

et al. 2010

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“…Several reports on 1-acyl-3-naphtyl substituted thiourea derivatives can be found in the literature [14][15][16][17][18][19]. Less attention, however, has been received by the isomeric 1-(naphtoyl)-3-substituted thiourea compounds (see Scheme 1).…”

Section: Introductionmentioning

confidence: 99%

Synthesis, X-ray crystal structure, thermal behavior and spectroscopic analysis of 1-(1-naphthoyl)-3-(halo-phenyl)-thioureas complemented with quantum chemical calculations

Saeed

Ashraf

White

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Two novel 1-(1-naphthoyl)-3-(halo-phenyl) substituted thioureas, namely 1-(1-naphthoyl)-3-(2,4-di-fluoro-phenyl)-thiourea (1) and 1-(1-naphthoyl)-3-(3-chloro-4-fluoro-phenyl)-thiourea (2), were synthesized and fully characterized. The X-ray crystal and molecular structures have been determined resulting in a planar acylthiourea group, with the C=O and C=S adopting a pseudo-antiperiplanar conformation. An intramolecular N-H⋯O=C hydrogen bond occurs between the thioamide and carbonyl groups. The crystal packing of both compounds is characterized by extended intermolecular N-H⋯S=C and N-H⋯O=C hydrogen-bonding interactions involving the acylthiourea moiety. Compound 2 is further stabilized by π-stacking between adjacent naphthalene and phenyl rings. The thermal behavior, as well as the vibrational properties, studied by infrared and Raman spectroscopy data complemented by quantum chemical calculations at the B3PW91/6-311++G(d,p) support the formation of these intra- and intermolecular hydrogen bonds. Furthermore, the UV-Vis spectrum is interpreted in terms of TD-DFT quantum chemical calculations with the shapes of the simulated absorption spectra in good accordance with the experimental data.

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“…The nucleophilic nature of the sulfur and oxygen as well as their ability to form a hydrogen bond are said to play a role to increased the activity of the compound [13]. Thiourea is also a versatile ligand to coordinate with a range of metal centre through the oxygen, sulphur and nitrogen donors [14][15][16]. It is reported that the copper complexes of thiourea shows a significantly high biology activities [17].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, characterization and antibacterial study of tripodal tris-(N-benzoylthioureido)ethylamine

Adan¹,

Yamin²,

Leng³

et al. 2014

AIP Conference Proceedings

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The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)-N′-(naphthalen-1yl)-thiourea by Hartree–Fock and density functional methods

Cited by 27 publications

References 40 publications

Synthesis, spectroscopic characterization, crystal structure and antifungal activity of thiourea derivatives containing a thiazole moiety

Synthesis, spectroscopic characterization, crystal structure and antifungal activity of thiourea derivatives containing a thiazole moiety

Synthesis, X-ray crystal structure, thermal behavior and spectroscopic analysis of 1-(1-naphthoyl)-3-(halo-phenyl)-thioureas complemented with quantum chemical calculations

Synthesis, characterization and antibacterial study of tripodal tris-(N-benzoylthioureido)ethylamine

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