Structural studies of tetrazoles. Crystal and molecular structure and ab initio calculations of 1-phenyl-1H-tetrazole-5-thiolate, as its [diaqua(18-crown-6)sodium] salt: An anionic tetrazole free of direct metal interactions

Jimnez-Sandoval, Omar; Cea‐Olivares, Raymundo; Hernndez-Ortega, Simn; Silaghi‐Dumitrescu, Ioan

doi:10.1002/(sici)1098-1071(1997)8:4<351::aid-hc11>3.0.co;2-q

Cited by 8 publications

(3 citation statements)

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“…And the preferred elimination of S atom from PMTA SAMs demonstrates that S atom plays an important role in the coordination of PMTA with copper, which is accordant with previous reports [34][35][36][37]. In neat …”

Section: Detection Of Pmta Sams On Copper and Neat Pmta By Ltp-mssupporting

confidence: 90%

The Characterization of Self-Assembled Monolayers on Copper Surfaces by Low-Temperature Plasma Mass Spectrometry

Jia

et al. 2012

J. Am. Soc. Mass Spectrom.

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We describe direct analysis of self-assembled monolayers (SAMs) on copper surfaces by low temperature plasma (LTP) mass spectroscopy (MS). Two kinds of SAMs formed from n-dodecylmercaptan (NDM) and l-phenyl-5-mercaptotetrazole (PMTA) were prepared on copper by spontaneous chemisorption. With the LTP probe, desorption and ionization of the SAMs was easily achieved, and the ions produced were introduced into MS for analysis. Aiming for an evaluation of the reliability of LTP-MS, a comparative study of our method and the traditional method of cyclic voltammetry (CV) showed a correlation coefficient higher than 0.97. In addition, a rough, simple procedure for imaging of the distribution of the molecules adsorbed on copper surface was presented. The study supplied a rapid and simple method for direct investigation of SAMs on copper.

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Section: Detection Of Pmta Sams On Copper and Neat Pmta By Ltp-mssupporting

confidence: 90%

The Characterization of Self-Assembled Monolayers on Copper Surfaces by Low-Temperature Plasma Mass Spectrometry

Jia

et al. 2012

J. Am. Soc. Mass Spectrom.

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“…In K + , Rb + and Cs + complexes, four-membered MSCN rings are formed upon bidentate coordination of the ligand by the S and N(4) atoms, while in Rb + and Cs + compounds, Rb_C and Cs_C contacts with the carbon atom of the phenyl group were also found. As was to be expected, the alkali metal ion in complexes 198 333 [Na (18- The binuclear complex 1,4-[PhC:CPd(PEt 3 ) 2 SCN 4 ] 2 C 6 H 4 was synthesised in a similar way from p-phenylene diisothiocyanate in 37% yield. 133 Treatment of azide complex 204 with alkyl isothiocyanates results in unusual binuclear palladium complexes 205, which may contain an intramolecular metal ± metal bond.…”

Section: Metal Derivatives Of Neutral N-substituted Tetrazolesmentioning

confidence: 80%

Metal derivatives of tetrazoles

Гапоник¹,

2006

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Published data on the synthesis, structure, properties Published data on the synthesis, structure, properties and applications of metal derivatives of tetrazoles are generalised and applications of metal derivatives of tetrazoles are generalised and described systematically. Compounds based on the anionic and described systematically. Compounds based on the anionic and neutral tetrazole forms, and neutral tetrazole forms, C C-and -and N N-mono-and -mono-and C C, ,N N-disubsti--disubstituted tetrazoles are considered. The bibliography includes 464 tuted tetrazoles are considered. The bibliography includes 464 references references. . ReceivedDepending on the reaction conditions, meta-and para-5,5 Hphenyleneditetrazoles 25 react with Cd, Zn and Mn(II) salts to give essentially different, as regards both composition and structure, complexes 26, 27, 44 28, 45 29. 46 The structures of compounds 26 ± 29 were determined by X-ray diffraction. Compounds 26 ± 28 in which the doubly charged anions derived from tetrazole 25 function as bridges are two-and three-dimensional coordination polymers. Conversely, compound 29 is a mononuclear aqua complex containing no metal ± tetrazole coordination bond. In the structure of complex 28, one-dimensional channels were found which occupy up to 35% of the void volume and encapsulate tetrameric cyclic water clusters and DMF molecules. On heating to 150 8C, water and DMF are removed from the channels, which accounts for the interest of researchers in this type of compound for the preparation of inclusion compounds and sorbents. A coordination polymer with a composition similar to complex K + 7

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“…The experimental data of several tetrazole thiones reveal that the thione form is prevalent and theoretical studies indicated that the stability order of tautomeric forms was A > C > D > B > E. Although a number of theoretical studies have been performed on relative stabilities of possible tautomeric states of tetrazole‐5‐thione in the gas and solution phases, experimental geometry and NQR parameters of this compound have not been reported in the literature so far. Moreover, it must be mentioned that derivatives of this compound such as 1‐methyl‐tetrazole‐5‐thiol (MTT), 1‐phenyl‐1H‐tetrazole‐5‐thiolate, and 5‐amino‐tetrazole have been examined in a few number of studies …”

Section: Introductionmentioning

confidence: 99%

Theoretical study addressing the effects of tautomerism and explicit/implicit water molecules on NQR and NMR parameters of tetrazole‐5‐thione

Tahan

2017

Magnetic Reson in Chemistry

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DFT/B3LYP calculations were employed to study the effects of tautomerism and explicit/implicit water molecules on Nuclear Quadrupole Resonance (NQR) and Nuclear Magnetic Resonance (NMR) tensors of nitrogen nuclei in tetrazole-5-thione structure. The obtained results revealed that nuclear quadrupole coupling constant (χ) and isotropic chemical shielding (σ ) values of nitrogen nuclei in tetrazole ring of five possible tautomeric forms of tetrazole-5-thione, i.e. two thione forms called tautomers A and E and three thiol forms called tautomers B, C, and D, were functions of resonance energy(E ) values of nitrogen lone pairs. Furthermore, it was observed that by increasing participation of lone pairs of nitrogen atoms in the ring resonance interactions, the σ values around them were increased, while their χ and q values were decreased. However, the results indicated that with exception of tautomer B, the order of q and χ values of nitrogen nuclei in tetrazole ring was exactly opposite of the order of resonance energy values for the same nitrogen nuclei in all tautomers and their mono-hydrated complexes. In addition, a significant decrease was noticed in χ and q values when a water molecule was put in different positions near the tetrazole ring in tautomers A-E. The mentioned result can be attributed to hydrogen bond formation between nitrogen nuclei and the oxygen of water. In mono-hydrated complexes, the σ values around nitrogen atoms acting as hydrogen donors in hydrogen bond formation (N-H….OH ) were decreased, while its values were increased for nitrogen atoms acting as hydrogen acceptors in hydrogen bond formation(N….H-OH). Copyright © 2016 John Wiley & Sons, Ltd.

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Structural studies of tetrazoles. Crystal and molecular structure and ab initio calculations of 1-phenyl-1H-tetrazole-5-thiolate, as its [diaqua(18-crown-6)sodium] salt: An anionic tetrazole free of direct metal interactions

Cited by 8 publications

References 32 publications

The Characterization of Self-Assembled Monolayers on Copper Surfaces by Low-Temperature Plasma Mass Spectrometry

The Characterization of Self-Assembled Monolayers on Copper Surfaces by Low-Temperature Plasma Mass Spectrometry

Metal derivatives of tetrazoles

Theoretical study addressing the effects of tautomerism and explicit/implicit water molecules on NQR and NMR parameters of tetrazole‐5‐thione

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