Synthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate Zarife Sibel S ßahin a,⇑ , Günay Kaya Kantar b , Selami S ßas ßmaz b , Orhan Büyükgüngör c a Department of Energy Systems Engineering, Faculty of Engineering and Architecture, Sinop University, 57000 Sinop, Turkey b Department of Chemistry, Faculty of Art and Sciences, Recep Tayyip Erdog ˘an University, 53100 Rize, Turkey c Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey highlights  Herein we report the synthesis of bis(2-methoxyphenyl)oxalate.  The compound was structurally characterized by spectroscopic and X-ray measurements.  Theoretical and experimental data of the vibrational and NMR spectra are investigated.  Experimental parameters were compared using the DFT with B3LYP/6-31G(d,p) basis set. graphical abstract article info Article history: Received 8 December 2014 Received in revised form 21 January 2015 Accepted 21 January 2015 Available online 2 February 2015 Keywords: DFT X-ray Electronic properties IR NMR abstract The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, (2-methoxyphenyl)oxalate, (I), (C 16 H 14 O 6 ), has been synthesized. The compound has been characterized by elemental analysis, IR, 1 H NMR, 13 C NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, 1 H and 13 C NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, global chemical reactivity descriptors, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) and thermodynamic properties have also been studied. The energetic behavior of title compound has been examined in solvent media using polarizable continuum model (PCM). Ó 2015 Elsevier B.V. All rights reserved. Introduction Aryl oxalates have important role in peroxyoxalate chemilumi- nescence reactions [1–3]. The high purity demand for the achievement of chemiluminescent properties led to the necessity of well-established synthesis and advanced purification strategies. http://dx.doi.org/10.1016/j.molstruc.2015.01.039 0022-2860/Ó 2015 Elsevier B.V. All rights reserved. ⇑ Corresponding author. E-mail address: zarifesibel@sinop.edu.tr (Z.S. S ßahin). Journal of Molecular Structure 1087 (2015) 104–112 Contents lists available at ScienceDirect Journal of Molecular Structure journal homepage: www.elsevier.com/locate/molstruc