NDLI: Crystallographic and theoretical studies of 1-(1-naphthyl)-2-thiourea with intermolecular N-H...S heteroatom interaction and N-H...π interaction

Content Provider	SpringerLink
Author	AlDamen, M. A. Sinkrot, M.
Copyright Year	2014
Abstract	A single crystal X-ray diffraction study of 1-(1-naphthyl)-2-thiourea (1) C$_{11}$H$_{10}$N$_{2}$S indicates crystallization in the monoclinic space group C2/c, Z = 8, with unit cell parameters a = 15.3864(14) Å, b = 7.6090(7) Å, c = 17.0836(16) Å, β = 91.7420(30)°. In the crystal structure, two components of 1 are connected via intermolecular NH...S hydrogen bonds (the N...S distance of 3.371 Å). In 1 there is an NH...π interaction (with the N...π distance of 3.804 Å and a possible N-H...π distance of 3.196 Å). The calculations of 1 at the B3LYP/cc-pVTZ, RHF/cc-pVTZ, RIMP2/cc-pVDZ, and RIMP2/cc-pVTZ levels of theory can almost reproduce the X-ray geometry. In addition, the binding energies of a dimer of 1 calculated by RIMP2 using the cc-pVDZ and cc-pVTZ corrected BSSE basis sets are −36.1 kJ/mol and −41.7 kJ/mol. The results suggest that complex 1 is significantly important for the attractive intermolecular interaction in 1.
Starting Page	53
Ending Page	60
Page Count	8
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	55
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	Pleiades Publishing
Publisher Date	2014-03-27
Publisher Place	Moscow
Access Restriction	Subscribed
Subject Keyword	1-(1-naphthyl)-2-thiourea S...H-N hydrogen bond interaction energy ab initio RIMP2 B3LYP Inorganic Chemistry Physical Chemistry Atomic, Molecular, Optical and Plasma Physics Atomic/Molecular Structure and Spectra Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Inorganic Chemistry Physical and Theoretical Chemistry

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