Spectroscopy studies, crystal structure and DFT calculations of 4-4{E-[(2-Fluorophenyl)imino]methyl}-2-methoxyphenol

SOYLU, SERKAN M/0000-0002-8440-1260; Unver, Huseyin/0000-0003-3968-4385; Alasalvar, Can/0000-0002-4983-962XWOS: 000348309000012The title compound 4{E-[(2-fluorophenyl)imino]methyl}-2-methoxyphenol has been synthesized and characterized by using FTIR, H-1 and C-13 NMR spectroscopic, and X-ray crystallographic techniques experimentally and using B3LYP/6-31G (d, p) method theoretically. The structure of the compound is stabilized by four intermolecular non-classical hydrogen bonds and an intramolecular interaction. As a result of all intermolecular interaction, non-classical hydrogen bonds that give rise to 2D network structures on the (100) plane. The crystal packing shows a tubular channel running parallel to the c axis. The solvent accessible void occupies a volume of 77.9 (3). The molecular geometry, vibration frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of the title compound in the ground state have been calculated using the density functional (B3LYP) with the 6-31G (d, p) basis set. The calculated results show that the optimized geometry parameters, the theoretical vibration frequencies, and chemical shift values show good agreement with experimental values. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties for the compound were performed at B3LYP/6-31G (d, p) level of theory

Spectroscopy studies, X-ray diffraction and DFT, HF calculations of 4-allyl-5-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3(4H)-one

SOYLU, SERKAN M/0000-0002-8440-1260; Alasalvar, Can/0000-0002-4983-962X; Apaydin, Gokhan/0000-0002-4647-344XWOS: 000312965800033In this work, 4-allyl-5-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3(4H)-one has been synthesized and characterized by using FT-IR, H-1 NMR. UV-vis spectra and XRD (X-ray single crystal determination) experimentally and using B3LYP/6-31G(d), HF/6-31G(d) methods theoretically. The structure of compound is stabilized by two intermolecular hydrogen bonds and by intermolecular C-H center dot center dot center dot pi interaction. The molecular geometry, vibrational frequencies and Gauge Including Atomic Orbital (CIAO) 1H chemical shift values of the title compound in the ground state have been calculated using the density functional (B3LYP) and HF method with the 6-31G(d) basis set. The calculated results show that the optimized geometry parameters, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. In addition, Mulliken atomic charges of the title compound were calculated and discussed. Besides HOMO-LUMO energy gap, molecular electrostatic potential map and electronic absorption spectra were performed at B3LYP/6-31G(d) level of theory and transition states were also mentioned. (C) 2012 Elsevier B.V. All rights reserved

Crystal structure, spectroscopic investigations and quantum chemical calculation studies of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole: A combined experimental and theoretical studies

Alasalvar, Can/0000-0002-4983-962XWOS: 000381833100027The crystal structure and spectroscopic properties of (3aR,65,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole were determined by X-ray diffraction, IR and (CNMR)-C-13 and H-1 NMR spectroscopytechniques. We investigate molecular and crystal structure of the new sulfonamide, which was derived from an environmental friendly cyclization reaction in water. This work allow to the development of a stereo-selective tandem allylamine isomerization/Diels Alder cyclo-addition sequence led to rapid assembly of complex nitrogen containing heterocycles. The molecular geometry from X-ray determination, vibrational frequencies and NMR shifts values of the title compound in the ground state have been calculated by using CAM-B3LYP and B3LYP methods with 6-311++G(d,p) basis sets. The calculated results show that the optimized geometry can well regenerate the crystal structure and theoretical vibrational frequencies and chemical shift data are in good agreement with experimental data. Besides, it is examined nonlinear optic properties, molecular electrostatic potential map and HOMO-LUMO orbitals of the molecule. (C) 2016 Elsevier B.V. All rights reserved

Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV-vis. and NMR), HOMO-LUMO and NBO investigations on N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide

Alasalvar, Can/0000-0002-4983-962X; , Nuri/0000-0001-8742-0160WOS: 000442193700078The structural geometry, vibrational wavenumbers (FT-IR and Raman), H-1 and C-13 NMR chemical shifts and UV-vis. electronic absorption wavelengths of N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide (C23H22N2O2S) molecule were studied using experimental and computational methods. The theoretical investigations were performed by using DFT/B3LYP functional with the 6-311G(d,p) basis set in the ground state of the title molecule. The HOMO and LUMO analyses were theoretically investigated to support electronic transitions in UV-vis. spectrum of the compound. The vibrational band assignments of the calculated harmonic wavenumbers were obtained in terms of potential energy distribution (PED) analysis by using VEDA4 program. The Hirshfeld surface analysis was done to describe intermolecular interactions in crystal packing of the compound. The N-H center dot center dot center dot N intra-molecular hydrogen bonding interaction in the compound was investigated with NBO analysis. The experimental records on molecular geometry and spectral results have been showed that the correlation between experimental and theoretical data is in a good agreement. (C) 2018 Published by Elsevier B.V.Deanship of Scientific Research at King Saud UniversityDeanship of Scientific Research at King Saud University [RGP-163]The authors extend their appreciation to the Deanship of Scientific Research at King Saud University for funding the work through the research group project No. RGP-163

Chemical composition and functional properties of roe concentrates from skipjack tuna ( Katsuwonus pelamis

The objective of this study was to investigate physicochemical properties of protein concentrate from skipjack tuna roe by a cook‐dried (boiled or steamed‐dried) process, and to evaluate their food functional properties. The yields of boil‐dried concentrate (BDC) and steam‐dried concentrate (SDC) prepared from skipjack tuna roe were 22.4 for BDC and 24.4% for SDC. Their protein yields were 16.8 and 18.4%, respectively. In terms of major minerals of the BDC and SDC, sulfur (853.2 and 816.6 mg/100 g) exhibited the highest levels followed by potassium, sodium and phosphorus. The prominent amino acids of roe protein concentrates (RPCs) were Glu, Asp, Leu and Val. The BDC and SDC showed a higher buffer capacity than egg white (EW) at the pH‐shift range. The pH‐shift treatment significantly improved the water holding capacities of RPCs, except pH 6. But they had a low solubility across the pH‐shift range. The foaming capacities (104%–119%) of BDC and SDC were significantly lower than those of EW (p < .05), and their foam stabilities were not observed. Emulsifying activity index (m2/g protein) of RPCs and EW was 2.3 for BDC, 11.1 for SDC and 18.0 for EW. RPCs in the food and seafood processing industries will be available as egg white alternative protein sources and will be available as ingredients of surimi‐based products in particular