Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local &amp; global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile

Demi̇rci̇oğlu, Zeynep; Ersanlı, Cem Cüneyt; Kantar, Günay Kaya; Şaşmaz, Selami

doi:10.1016/j.molstruc.2018.12.072

Cited by 40 publications

(11 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Table 2 indicates that the average crystallite size ( ) of [ThiPy-3,8-Dc] TF is 74.95 nm. Because of the well-established relationship between the average crystallite size and the size distribution of semiconducting material, its properties have long been studied 42 . A wide dispersion spectrum in XRD patterns is dependent especially on the arrangements of atoms and crystallite size of particles in the unit cell 43 .…”

Section: Resultsmentioning

confidence: 99%

Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative

Abozeed

Younis

Al‐Hossainy

et al. 2022

Sci Rep

View full text Add to dashboard Cite

We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical behavior. The indirect (3.93 eV) and direct (3.29 eV) optical energy bandgaps, HOMO–LUMO energy gap (3.02 eV), and wavelength of maximum absorption (353 nm) were determined in the gas phase with M062X/6-31+G (d, p). A thin film of the studied molecule was studied using XRD, FT-IR, and UV–Vis spectroscopy. The average crystallite size was found as 74.95 nm. Also, the photoluminescence spectroscopy revealed that the compound exhibited different emission bands at the visible range with different intensities depending on the degree of molecular aggregation. For instance, solutions with different concentrations emitted blue, cyan, and green light. On the other hand, the solid-state material produced a dual emission with comparable intensities at λmax = 455, 505, and 621 nm to cover the entire visible range and produce white emission from a single material with CIE coordinates of (0.34, 0.32) that are very similar to the ideal pure white light. Consequently, these findings could lead to the development of more attractive new luminous materials.

show abstract

Section: Resultsmentioning

confidence: 99%

Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative

Abozeed

Younis

Al‐Hossainy

et al. 2022

Sci Rep

View full text Add to dashboard Cite

show abstract

“…According to data collected in Tables 1 and S5, the obtained values of E gap are in the range between 4.21 (5A1N) and 5.03 (N) eV which indicates tested compounds Table 2 The most reactive places of studied compounds using different local descriptors: Fukui functions (f + , f − , f 0 ), relative electrophilicity (s + /s − ) and nucleophilicity (s − /s + ), f and s dual descriptors; the atom numeration in accordance with Fig. 1; in ester substituent carbon atoms are numbered as E1 (carboxyl substituent) and E2 (methyl substituent); hydrogen atoms are listed as H-carbon atom number, e.g., H7 means hydrogen atom associated with C7 of the naphthalene ring can be classified as hard molecules due to the large values of energy gap [19]. It is clearly seen among studied compounds that the most symmetric and aromatic molecule-naphthalene-has the highest value of band gap; the presence of the single substituent (OH group) in 1N causes a drop in the value of band gap confirming the substituent influence on π -electron delocalization in the aromatic ring (the influence is weak [27], about 0.3 eV) and greater reactivity of 1-naphthol over naphthalene [9].…”

Section: Reactivitymentioning

confidence: 88%

1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach

Radkowska

Brągiel

2020

Struct Chem

View full text Add to dashboard Cite

Increasing research interests have been paid to developing efficient multifunctional material systems (MFMS) by using various composite materials, owing to their useful properties and good stability. Here, we systematically studied 1-naphthols, especially how the type and position of a substituent influence the reactivity and properties, using different electron-directing groups. During computations, important preparation guidelines for thiol derivatives of 1-naphthol were obtained. It is very interesting to note that some molecules could exhibit intramolecular O–H–O interactions. Careful theoretical investigation reveals that all the tested compounds are stable and the molecules with substituents in positions 4 and 8 are the least reactive. It is also worth noting that for the stability and polarizability tensor values, it is more favorable when both substituents are in the same benzene ring. Among tested 1-naphthols, the greatest values of alpha, beta, and gamma are more than 5, 60, and 110 times better respectively, than in the urea molecule; the change of electron-withdrawing group (EWG) to electron-donating group (EDG) increases NLO effects. This study provided a new scope of 1-naphthols applicability by using them as anti-corrosion materials and as very good materials for NLO devices due to the high stability of the aromatic structure coupled with polarity given by the substituents. Also, the understanding of IR vibrations for more complex organic compounds with thiol substituent has been improved.

show abstract

“…The electrostatic potential increases in the order red < orange < yellow < green < blue. These sites provide information about the region in which the molecules can interact with each other and the hydrogen bonding contacts [56][57][58].…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Growth, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, Physicochemical Characterization And Cytotoxicity Assays of Novel Organic Triphosphate

Oueslati¹,

Kansız²,

Dege³

et al. 2021

Preprint

View full text Add to dashboard Cite

A novel interesting organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-H…O, O-H…O and C-H…O hydrogen bonds, building up a three dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surfaces analysis. In order to support the experimental results, a density functional theory (DFT) calculation were performed, using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate the much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FT-IR, NMR, UV-Visible and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.

show abstract

Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile

Cited by 40 publications

References 40 publications

Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative

Combined experimental and TD-DFT/DMOl3 investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative

1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach

Growth, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, Physicochemical Characterization And Cytotoxicity Assays of Novel Organic Triphosphate

Contact Info

Product

Resources

About