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CRYSTAL AND MOLECULAR STRUCTURE OF 4-METHOXY-2-{(£;[(2-HYDROXYPHENYL) IMiNO]METHYL}PHENOL STUDIED BY X-RAY, B3LYP AND PM3 CALCULATIONS

Journal Name:

  • İstanbul Üniversitesi Chimica Acta Turcica

Publication Year:

  • 2006

Key Words:

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
4-methoxy-2-{(E)[(2-hydroxyphenyl)imino]methyl}phenol (C14H13NO3) has been synthesized and characterized by elemental analysis, X-ray, IR and 'HNMR spectroscopy and by B3LYP/6-31G(d,p) and PM3 calculations. The X-ray diffraction measurements, and B3LYP/6-31G and PM3 levels of theory, calculation results were compared. The crystals are monoclinic having the space group P2j/c, with a = 9.8118(2), b = 9.2865(2), c = 12.6850(3) A, p = 92.520(2)°, Z=4, Rw=0.037. The whole molecule is slightly out of plane with bending around imide bond. Each molecule contains a weak intramolecular hydrogen bond. On both sides of the molecule, there is highly negatively charged oxygen containing comers and these come face to face with van der Waals contacts with the next layers. From the ab initio calculations of different levels of theory, it was found that there is a good agreement between the structures determined experimentally and computationally. The molecular structure is discussed in view of these findings
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  • English

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