Crystal structure, DFT and MEP study of (E)-2-{[(3-chloro-phen-yl)imino]-meth-yl}-6-methyl-phenol

(E)-2-{[(3-氯苯基)亚氨基]甲基}-6-甲基苯酚的晶体结构、DFT和MEP研究

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Abstract

In the crystal structure of the title compound, C(14)H(12)ClNO, the mol-ecules are linked through C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming chains parallel to the [010] direction. π-π inter-actions and intra-molecular hydrogen bonds are also observed. The mol-ecular geometry of the title compound in the ground state has been calculated using density functional theory at the B3LYP level with the 6-311++G(2d,2p) basis set. Additionally, frontier mol-ecular orbital and mol-ecular electrostatic potential map analyses were performed.

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