Vibrational studies of biomolecules—II. 2-thiocytosine

Yadav, R.A.; Yadav, Pawan Kumar; Yadav, Janardan

doi:10.1016/0584-8539(88)80093-x

Cited by 25 publications

(36 citation statements)

References 14 publications

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“…Susi et al [13,14,48] have observed that the skeletal mode of uracil appears to be surprisingly close and, therefore, one might expect a similar pattern for the skeletal modes of the 5-aminouracil. In the assignment of 5-aminoruacil modes, assistance has also been taken from studies on uracil , NH 2 -containing benzene derivatives [49] and substituted uracil [3,44,50]. The comparison of theoretically calculated frequencies by the normal coordinate analysis of NH 2 group containing uracil are certainly in reasonably good agreement with the experimental IR and Raman spectra as given in [37].…”

Section: Resultssupporting

confidence: 67%

“…The NH and CH stretching modes usually appear in the region 3,000-3,200 cm −1 with the N 1 H, N 3 H and C 6 H stretching modes at higher frequencies, in accordance with the values reported in [3,6,26,[57][58][59]. The Raman band spectrum shows two strong band peaks at 3,180 and 3,125 cm −1 for the N 1 H and N 3 H stretching modes, respectively, and also one C 6 H stretching mode appears with a peak band of intermediate strength at 3,065 cm −1 , which are given in Table 1, and are in good agreement with [45].…”

Section: Nh/ch Modessupporting

confidence: 78%

“…The Raman band spectrum shows two strong band peaks at 3,180 and 3,125 cm −1 for the N 1 H and N 3 H stretching modes, respectively, and also one C 6 H stretching mode appears with a peak band of intermediate strength at 3,065 cm −1 , which are given in Table 1, and are in good agreement with [45]. The N 1 H, N 3 H and C 6 H in-plane bending deformations observed at 1,510, 1,420/1,410 and 1,205/1,180 cm −1 , which are in accordance with [3,4,58] and also in good agreement with [45], as given in Table 1.…”

Section: Nh/ch Modessupporting

confidence: 78%

“…One out-of-plane C 6 H bending is assigned at 975 cm −1 as in [45]; this assignment is similar to that of 2-thiouracil [3].…”

Section: Nh/ch Modesmentioning

confidence: 68%

“…In the assignment of substituted uracil [54], the ω (NH 2 ) and τ (NH 2 ) modes have been assigned at 650 and 315 cm −1 and also, in the assignment of benzene derivatives [55,56], assigned near 750 and 400 cm −1 , respectively. But 2-thiocytosine [4] has been assigned the ω (NH 2 ) and τ (NH 2 ) modes at 804 and 527 cm −1 , respectively. Due to its complexity, removal of the ω (NH 2 ) and τ (NH 2 ) modes have been performed in parallel studies of substituted uracil [5-X-uracil, X = F, Cl, Br I, NH 2 and CH 3 ] with a comparison of ω (NH 2 ) and τ (NH 2 ) modes clearly expected at 485 and 430 cm −1 compared with the results described in [37].…”

Section: Nh 2 Modesmentioning

confidence: 99%

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FTIR and Raman Spectra Compared with Ab Initio Calculated Frequency Modes for 5-Aminouracil

Singh

2008

J Biol Phys

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Infrared (IR) and Raman spectra of 5-aminouracil were recorded in the region 200-4,000 cm −1 . Assuming under the C s point group that the distribution of the normal mode of vibrations between the two species are planar (a ) and non-planar (a ), given by 25a + 11a of which 30 modes (21a + 9a ) correspond to the uracil moiety and six modes (4a + 2a ) correspond to the NH 2 group, with a comparison of theoretically ab initio calculated frequencies, the results are in reasonably good agreement with the experimental IR and Raman spectra. Consistent assignments have been made for the internal modes of the NH 2 group, especially for the anti-symmetric NH 2 stretching and bending modes. The nonequivalence of the two NH bonds of the NH 2 group suggests a difference in the strength of the two hydrogen bonds on the pyrimidine ring. Symmetry and anti-symmetry NH stretching modes of the NH 2 group show the invalidity of the empirical relationship. These two NH 2 stretching frequencies are distinctly separated from the CH/NH ring stretching frequencies. A strong and sharp IR band that acts at 3,380 cm −1 could be identified as the anti-symmetric NH 2 mode whereas the band at 3,290 cm −1 smaller density could be identified as the symmetric NH 2 stretching mode.

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Section: Resultssupporting

confidence: 67%

Section: Nh/ch Modessupporting

confidence: 78%

Section: Nh/ch Modessupporting

confidence: 78%

“…One out-of-plane C 6 H bending is assigned at 975 cm −1 as in [45]; this assignment is similar to that of 2-thiouracil [3].…”

Section: Nh/ch Modesmentioning

confidence: 68%

Section: Nh 2 Modesmentioning

confidence: 99%

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FTIR and Raman Spectra Compared with Ab Initio Calculated Frequency Modes for 5-Aminouracil

Singh

2008

J Biol Phys

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A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT

et al. 2011

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A potential antileukemic and anticancer agent, 2-thiocytosine (2-TC), has been studied experimentally in the solid state by 1H-14N NMR-NQR double resonance (NQDR) and theoretically by the quantum theory of atoms in molecules (QTAIM)/density functional theory (DFT). Eighteen resonance frequencies on 14N were detected at 180 K and assigned to particular nitrogen sites (−NH2, –N=, and –NH–) in 2-thiocytosine. Factors such as the nonequivalence of molecules (connected to the duplication of sites) and possible prototropic tautomerism (capable of modifying the type of site due to proton transfer) were taken into account during frequency assignment. The result of replacing oxygen with sulfur, which leads to changes in the intermolecular interaction pattern and molecular aggregation, is discussed. This study demonstrates the advantages of combining NQDR and DFT to extract detailed information on the H-bonding properties of crystals with complex H-bonding networks. Solid-state properties were found to have a profound impact on the stabilities and reactivities of both compounds.FigureThe experimental 1H-14N NQDR spectrum of 2-thiocytosine obtained at T = 180 K by the solid effect technique (left) and 3d distribution of the electron density Laplacian calculated by DFT (right)

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Synthesis and structural characterization of new inorganic–organic hybrid: arsenomolybdate compound with cytosinium cations

Ayed

Haddad

2015

Bull Mater Sci

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New organic-inorganic hybrid compound, with formula (C 4 H 6 N 3 O) 6 [(HAsO 4 ) 2 Mo 6 O 19 ]·7H 2 O, was prepared and characterized by IR and UV-visible spectroscopies and X-ray diffraction techniques. Thermal analysis was performed to study their thermal stability. The crystal structure of the title compound (triclinic, space group P − 1, Z = 2) was determined by X-ray diffraction. The compound contains the polyanion [(HAsO 4 ) 2 Mo 6 O 19 ] 6− , which consists of the six molybdenum octahedral grouped into two parts consisting of four edge-sharing octahedral and two face-sharing octahedral, respectively, these two parts are connected by two corner-sharing O atoms to form a bent Mo 6 ring. The polyanion framework derives from the Strandberg type and it is a new isomer. The cytosinium cations (Cyt + ) are embedded in the channels and interact with the inorganic framework by way of N-H· · ·O and O-H· · ·O hydrogen bonds. Furthermore, the electrochemical property of this compound has been studied.

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Vibrational studies of biomolecules—II. 2-thiocytosine

Cited by 25 publications

References 14 publications

FTIR and Raman Spectra Compared with Ab Initio Calculated Frequency Modes for 5-Aminouracil

FTIR and Raman Spectra Compared with Ab Initio Calculated Frequency Modes for 5-Aminouracil

A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT

Synthesis and structural characterization of new inorganic–organic hybrid: arsenomolybdate compound with cytosinium cations

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