Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate

Hokelek, Tuncer/0000-0002-8602-4382; ERSANLI, CEM/0000-0002-8113-5091; Sasmaz, Selami/0000-0001-5311-7550WOS: 000403122700036In this paper, we report first, a new synthesis of bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate, namely, C22H22O6, (I). Then, we present detailed FTIR, H-1 NMR,C-13 NMR spectroscopies and single-crystal X-ray diffraction techniques, Hartree-Fock (HF) and Density Functional Theory (DFT) molecular orbital calculation study of the title compound. Compound (I) crystallizes in the monoclinic space group P2(1)/c, with Z = 2 in cells with a = 6.3440(5)angstrom, b = 10.1098(9)angstrom, c = 16.1899(15)angstrom, V = 1035.65(16)angstrom(3) and displays weak C-H center dot center dot center dot O intermolecular interaction which contributes to crystal packing. the molecular geometry was also calculated using the Gaussian03W software, and structure was optimized using the HF and DFT/B3LYP methods with the 6-31G(d,p) basis set at the ground state. the harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts of I were calculated using the same method with the 6-31G(d,p) basis set. the calculated results show that the predicted geometry can well reproduce structural parameters. the energetic behaviors of the title compound in solvent media were examined using the DFT/B3LYP method with the 6-31G(d,p) basis set applying the Polarizable Continuum Model (PCM). Besides, the frontier molecular orbitals (FMOs), Mulliken population method, natural population analysis (NPA), molecular electrostatic potential (MEP) map of the title compound were investigated by theoretical calculations. Based on vibrational analyses, the thermodynamic properties of I at different temperatures have been calculated, and corresponding relations between the properties and temperature have also been obtained. (C) 2017 Elsevier B.V. All rights reserved.Sinop University Scientific Research Projects Coordination Unit [FEF-1901-15-01]This research has been supported by Sinop University Scientific Research Projects Coordination Unit. Project Number: FEF-1901-15-01, 2015. the authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. Special thanks to Assoc.Prof.Dr. Cihan KANTAR for his worthy contributions during the synthesis process of the compound

4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies

Sasmaz, Selami/0000-0001-5311-7550; ERSANLI, CEM/0000-0002-8113-5091WOS: 000463627300008This work deals with experimental and theoretical study of the 4-(2-methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile (MPPP). the MPPP was synthesized and characterized by FT-IR and NMR, and X-ray single-crystal determination. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours provided the information about the percentage contribution and bond interactions. the structural data of the molecule in the ground state was calculated using the DFT employing B3LYP/6-311++G(d,p) basis set. the energetic behavior of the organic dye sensitizer MPPP in solvent media was examined. in addition, chemical activity, NLO, net charges by MPA & NPA, MEP and Fukui function analysis were investigated. Based on vibrational analysis, the thermodynamic properties were calculated at different temperatures and corresponding relations between the properties and temperature were obtained.Sinop University Scientific Research Projects Coordination Unit [FEF-1901-15-01]This work was supported by Sinop University Scientific Research Projects Coordination Unit. Project Number: FEF-1901-15-01, 2015. the authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. the authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. Special thanks to Assoc. Prof. Dr. Cihan Kantar for his worthy contributions during the synthesis process of title compound

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

ERSANLI, CEM/0000-0002-8113-5091; Sasmaz, Selami/0000-0001-5311-7550WOS: 000458612300005The new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31 + G(d) basis set. Theoretical calculations help to obtaining detailed information about chemical activity, electrophilic/nucleophilic nature, molecular and chemical properties that can not be obtained by experimental ways. Accordingly, molecular electrostatic potential, hardness/softness parameters, net charges analyses were investigated to gain electrophilic/nucleophilic nature of molecule. Also, the electron density based local reactivity descriptors such as Fukui functions were discussed with regard to electrophilic/nucleophilic nature. the results from natural bond orbital analysis were analyzed interms of the hybridization of atoms and the electronic structure of the title molecule. the stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis. the dipole moment (mu) and polarizability (alpha), and first order hyperpolarizability (beta) of the molecule was reported and the results of these were given information about the material capability to generate non-linear effects (NLO). the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). (C) 2018 Published by Elsevier B.V.Sinop University Scientific Research Projects Coordination Unit [FEF-1901-15-01]This work was supported by Sinop University Scientific Research Projects Coordination Unit. Project Number: FEF-1901-15-01, 2015. the authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. the authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. Special thanks to Assoc. Prof. Dr. Cihan Kantar for his worthy contributions during the synthesis process of title compound

Crystal structure of racemic [(1R,2S,3R,4S,6S)-2,6-bis(furan-2-yl)-4-hydroxy-4-(thiophen-2-yl)cyclohexane-1,3-diyl]bis(thiophen-2-ylmethanone)

In the title compound, C28H22O5S3, the central cyclohexane ring adopts a chair conformation. The atoms of the furan ring attached to the 6-position of the central cyclohexane ring are disordered over two sets of sites with occupancies of 0.832 (5) and 0.168 (5). The hydroxy group is disordered over two positions (at the 4- and 6-positions of the cyclohexane ring) in the ratio 0.832 (5): 0.168 (5). In the crystal, molecules are linked by C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions, forming layers parallel to (100)

Activation of 6-bromoquinoline by nitration: synthesis of morpholinyl and piperazinyl quinolines

Alimli, Dilek/0000-0003-4564-9447; Hokelek, Tuncer/0000-0002-8602-4382; Okten, Salih/0000-0001-9656-1803WOS: 000438799100030Quinoline forms the key skeletal component of a number of important natural products and pharmacologically-active compounds. Despite a tremendous amount of research pertaining to the derivatization of quinoline, very few general synthetic routes are described in the literature starting from quinoline or tetrahydroquinoline. A simple and convenient method for the polyfunctionalization of quinolines via nitration of bromoquinolines has been developed. This method represents a new synthetic approach to convert brominated nitroquinoline derivatives into useful cyclic amines via nucleophilic-substitution (SNAr) reaction. [GRAPHICS] .Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T394]This study was financially supported by grants from the Scientific and Technological Research Council of Turkey (TUBITAK, Project number: 112T394). The authors thank the Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer

Synthesis, Crystal Structure and Theoretical Characterization of (3R, 4R, 6S)-3,6-Dihydroxy-1-Menthene Isolated from Echinophora Tenuifolia

In the title compound, C10H18O2, the cyclohexene ring adopts a half-chair conformation. In the crystal strcuture, weak inter(sic)molecular O-H center dot center dot center dot O hydrogen bonds connect the adjacent molecules, forming edge-fused R23(8) ring motifs, into the hollow columns parallel to the b-axis direction. The crystal packing is governed only by van der Waals inter(sic)actions. There is no further C-H center dot center dot center dot pi and pi-pi interactions. The H atom in one of two hydroxyl groups was found to be disordered over two sites. The occupancy factors of the two sites were refined to 0.52 (2) and 0.48 (2). Semi-empirical PM3 quantum chemical calculations are in satisfactory agreement with the results of the X-ray structure analysis

trans,trans,trans-1,4-dimethoxy-2,3,5,8-tetrabromotetralin

The title compound, C12H12Br4O2, is a derivative of 1,2,3,4-tetrahydronaphthalene (tetralin), with 1,4-dimethoxy and 2,3dibromo substituents on the saturated ring and 5,8-dibromo substituents on the aromatic ring. The molecule occupies a special position on a twofold axis and the saturated ring has a half-chair conformation

(1RS, 2RS, 3SR, 4SR, 9RS)-1,2,3,9-tetrabromo-1,2,3,4-tetrahydro-1,4-methanonaphthalene

The title compound, C11H8Br4, comprises a norbornane skeleton with four Br atoms, having a benzene ring fused on one side. The structure is stabilized by weak C-H center dot center dot center dot Br intramolecular hydrogen-bonding interactions in addition to van der Waals forces

Molecular and crystal structure of 1-methyl-5-trifluoromethoxy-1H-indole-2,3-dione 3-[4-(4-methoxyphenyl)thiosemicarbazone]

Background and Aims: The main purpose of this study is to determine the molecular structure and isomers of the new 1-methyl-5-trifluoromethoxy-1H-indole-2,3-dione 3-[4-(4-methoxyphenyl)thiosemicarbazone] (5) and to prove the 3Z-conformer of the compound 5