Structural study of 4-(2-morpholinoethanoylamino)-benzenesulfonamide by X-ray diffraction technique and DFT calculations


Durgun M., Yalcin S. P. , Turkmen H., AKKURT M. , EROĞLU E.

BULGARIAN CHEMICAL COMMUNICATIONS, cilt.48, ss.5-12, 2016 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 48 Konu: 1
  • Basım Tarihi: 2016
  • Dergi Adı: BULGARIAN CHEMICAL COMMUNICATIONS
  • Sayfa Sayıları: ss.5-12

Özet

This article presents the synthesis and a combined experimental and computational DFT study of 4-(2-morpholinoethanoylamino)-benzenesulfonamide. The crystal structure of the title compound was determined by single crystal X-ray diffiactometry (XRD), which reveals inversion dimers linked by pairs. of intermolecular N-H center dot center dot center dot O hydrogen bonds. The molecular geometry was also optimized by using density functional theory (DFT/B3LYP) methods with the 6-31G and 6-31+G (d) basis sets in ground state and compared with the experimental XRD data. The degree of conformity of the obtained structural parameters between the XRD experiment and DFT calculations was given by two statistical forinulas, namely R-2 (squared correlation coefficient) and RMSD (root mean square deviation). Further rise in conformity of the bond lengths was achieved by introducing a bigger, 6-31++G (3df, 3pd) extra basis set on the sulfur atom. The obtained results clearly showed that the size of the used basis set influences the conformity of the structural parameters. DFT optimized structure is in good agreement with the XRD crystal structure of the title compound.