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Journal of Chemistry
Volume 2013 (2013), Article ID 521757, 5 pages
http://dx.doi.org/10.1155/2013/521757
Research Article

Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine

1College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou, Zhejiang 310015, China
2College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, China
3College of Chemistry, Nankai University, Tianjin 300071, China

Received 15 August 2013; Accepted 23 September 2013

Academic Editor: Adriana Szeghalmi

Copyright © 2013 Jian-Chang Jin et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The title compound (C18H13ClF3N3O) were synthesized and recrystallized from CH3OH. The compound was characterized by NMR, MS, HRMS, and X-ray diffraction. The compound crystallized in the monoclinic space group with (14), (2), (3)  , (3), , (5)  , and for 1933 observed reflections with X-ray analysis reveals that intermolecular N–H N interactions exist in the adjacent molecules. Theoretical calculation of the title compound was carried out with HF/6-31G , B3LYP/6-31G . The full geometry optimization was carried out using 6-31G basis set and the frontier orbital energy. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) showed the best agreement with the experimental data.