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Title of Journal: Struct Chem

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Abbravation: Structural Chemistry

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Springer US

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DOI

10.1016/0922-4106(91)90034-f

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1572-9001

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3D comparative structural study of 6hydroxy4met

Authors: E Quezada S Vilar L Valencia L Santana R A Mosquera E Uriarte
Publish Date: 2006/08/25
Volume: 17, Issue: 5, Pages: 459-464
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Abstract

The compound 6hydroxy4methyl57dinitrocoumarin 2 was synthesized with high yield by the nitration of compound 1 Its molecular structure was determined using Xray diffractometry and compared with the structure obtained from semiempirical HF and B3LYP methods B3LYP calculations offer the best conformity with Xray diffractometry for bond lengths and bond angles whereas AM1 results are significantly close to them and provide the best superimposition with the entire 3D crystal structureThe authors would like to thank the Xunta de Galicia PGIDIT02BTF20301PR and the Spanish Ministry of Science and Technology SAF200302222 for their financial support E Q thanks the University of Santiago de Compostela for a predoctoral fellowship

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