Ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate

Ustabaş, Reşat; Sancak, Kemal; Er, Mustafa; Ünver, Yasemin; Çoruh, Ufuk; Vázquez‐López, Ezequiel M.; Yavuz, Metin

doi:10.1107/s1600536805030709

Cited by 4 publications

(11 citation statements)

References 10 publications

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“…Ustabaş et al [16] determined the crystal structure of the title compound (C 10 H 8 N 4 S 4 ). The title compound is monoclinic, the space group P2 1 /c, with cell dimen-…”

Section: Resultsmentioning

confidence: 99%

“…For example, the four torsion angles C11-S1-C1-C5, C21-S2 -C2-C6, C31-S3-C3-C5, and C41-S4 -C4-C6 would all be equal in magnitude if C 2h were the symmetry group, but instead they have the values 72.5 (2), 258.9 (2), 239.4 (2) and 48.6 (2)8, respectively. [16] However, we have calculated the four torsion angles of the title compound (C11 -S1-C1 -C5, C21-S2 -C2-C6, C31-S3 -C3 -C5, and C41-S4-C4 -C6) at same values 169.38 for HF and 167.08 for B3LYP with 6-31G(d) basis set, respectively. Therefore, we can say that theoretically the title compound seems to show C 2h symmetry, as can be seen from Table 1 and Fig.…”

Section: Resultsmentioning

confidence: 99%

“…optimized structures of the title compound and experimental 1 H and 13 C chemical shift values [16] are shown in Table 2. As can also be seen in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The theoretical chemical shift values of the title compound have been calculated by using B3LYP and HF methods with 6-31G(d) and 6-31 þ G(d) basis sets. The 1 H and 13 C chemical shift values (with respect to TMS) calculated for the [16] and [25]. Bond lengths in angstroms, bond angles and torsion angles in degrees.…”

Section: Resultsmentioning

confidence: 99%

“…The current paper applies the Hartree -Fock (HF) and DFT methods to analyze the experimental 1 H and 13 C data of ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate published by Ustabaş et al [16] The aim of this work is to calculate the theoretical chemical shifts of the title compound molecular structure based on proper assignment of observed 1 H and 13 C resonances by using proper computational method and basis set. The calculated chemical shifts are then compared with the experimental values.…”

Section: Introductionmentioning

confidence: 99%

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GIAO Calculations of Chemical Shifts in Ethene‐1,1,2,2‐tetrayltetramethylene tetrathiocyanate

Atalay

Avcı

2008

Spectroscopy Letters

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Geometric optimization and gauge including atomic orbital (GIAO). 1 H and 13 C NMR chemical shift calculations with Hartree-Fock (HF) method and density functional method (B3LYP), using the 6-31G(d) and 6-31 þ G(d) basis sets, are proposed as a tool to be applied in the structural characterization of ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate, thus providing useful support in the interpretation of experimental NMR data. Parameters related to linear correlation plot of computed versus experimental 13 C NMR chemical shifts in DMSO-d 6 are provided.

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“…Ustabaş et al [16] determined the crystal structure of the title compound (C 10 H 8 N 4 S 4 ). The title compound is monoclinic, the space group P2 1 /c, with cell dimen-…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…optimized structures of the title compound and experimental 1 H and 13 C chemical shift values [16] are shown in Table 2. As can also be seen in Fig.…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

GIAO Calculations of Chemical Shifts in Ethene‐1,1,2,2‐tetrayltetramethylene tetrathiocyanate

Atalay

Avcı

2008

Spectroscopy Letters

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Trithiols and their arsenic compounds for potential use in diagnostic and therapeutic radiopharmaceuticals

DeGraffenreid

Feng

Barnes

et al. 2016

Nuclear Medicine and Biology

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Introduction Arsenic-72 (72As; 2.49 MeV β+, 26 h) and 77As (0.683 MeV β−, 38.8 h) have nuclear properties useful for positron emission tomography (PET) and radiotherapy applications, respectively. Their half-lives are sufficiently long for targeting tumors with antibodies, as well as peptides. Potential radiopharmaceuticals based on radioarsenic require development of suitable bifunctional chelates for stable conjugation of arsenic to vectors under in vivo conditions at high dilution. Methods The thiophilic nature of arsenic led to the synthesis and characterization of a simple trithiol ligand and its arsenic complex, and radiolabeling studies at the no carrier added (NCA) 77 As level. Results 1H- and 13C-NMR spectroscopy, electrospray ionization mass spectrometry (ESI-MS), and single crystal X-ray diffraction were used to characterize the trithiol ligand and its arsenic(III) complex. Radiotracer studies with no carrier added (NCA) 77As resulted in high radiolabeling yields (>96%) with high in vitro stability. Conclusions The high yield and stability of a single NCA 77As trithiol complex indicates this framework is suitable for developing matched pair agents for non-invasive in vivo PET imaging and radiotherapy of tumors with 72,77As. This is the first reported chelate developed for NCA radioarsenic and studies are underway for developing a trithiol bifunctional chelate conjugated to a targeting vector, such as a peptide or monoclonal antibody.

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3,5-Di-Tert-Bütil-2-Hidroksibenzaldehit Bileşiğinin Kimyasal Aktivite ve Spektroskopik Çalışmaları

Güzel

Macit

Ergüzeloğlu

et al. 2023

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Başlıkta belirtilen ve önceden tek kristal X-ışını kırınım, IR ve 1H-NMR çalışması deneysel olarak yapılmıştır. Bu çalışmada daha önceden yapılan çalışmalar ile birlikte, X-ışını kırınımı, FT-IR, UV-Vis, 13C-NMR ve 1H-NMR çalışmaları gerçekleştirilmiştir. Spektroskopik verilerden elde edilen sonuçlar teorik olarak elde edilen sonuçlar ile birlikte tartışılmıştır. Moleküler yüzey morfolojisi hakkında bilgi ve görsel elde etmek için Hirshfeld yüzey analizi kullanılmıştır. Moleküler yapı içerisinde bulunan atomların aralarındaki etkileşimleri elde etmek için 2-D(2-boyutlu) parmak izi grafikleri üretilmiştir. Başlık bileşiği için 1H-NMR ve 13C-NMR kimyasal kaymaları hesaplanmıştır. Ek olarak, araştırılan bileşiğin optik özellikleri araştırılmıştır. Kimyasal aktivite parametreleri olarak bilinen sertlik ve yumuşaklık hesaplamaları molekül için hesaplanmıştır. Son olarak, araştırmanın zenginliğinin artması amacıyla en yüksek dolu moleküler orbital-en düşük boş moleküler orbital (HOMO-LUMO) çalışmaları gerçekleştirilmiştir.

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Ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.003 Å R factor = 0.042 wR factor = 0.117 Data-to-parameter ratio = 19.0 For details of how these key indicators were automatically derived from the article, see

Cited by 4 publications

References 10 publications

GIAO Calculations of Chemical Shifts in Ethene‐1,1,2,2‐tetrayltetramethylene tetrathiocyanate

GIAO Calculations of Chemical Shifts in Ethene‐1,1,2,2‐tetrayltetramethylene tetrathiocyanate

Trithiols and their arsenic compounds for potential use in diagnostic and therapeutic radiopharmaceuticals

3,5-Di-Tert-Bütil-2-Hidroksibenzaldehit Bileşiğinin Kimyasal Aktivite ve Spektroskopik Çalışmaları

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