Synthesis,Crystal Structure and Theoretical Calculation of [2-（2,6-Dioxacyclohexyl）-5-methoxylphenols]2

The title compound [2-（2,6-dioxacyclohexyl）-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum, UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21 with a = 9.8967（10）, b = 8.2240（9）, c = 13.3654（14） A^°, β= 90.016（2）°, C11H14O4, Mr = 210.22, V = 1087.8（2）A^°3, Z = 4, Dc = 1.284 Mg/m^3, F（000） = 448,μ = 0.098 mm^-1, the final R = 0.0300 and wR = 0.0761 for 2070 observed reflections with I 〉 2σ（I）. The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover, theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.

Synthesis, Crystal Structure and Theoretical Calculation of [2-(2,6-Dioxacyclohexyl)-5-methoxylphenols]_2

The title compound [2-(2,6-dioxacyclohexyl)-5-methoxylphenols] _2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum,UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic,space group P2_1 with α=9.8967(10),b=8.2240(9),c= 13.3654(14)(A),β=90.016(2)°,C_(11)H_(14)O_4,M_r=210.22,V=1087.8(2)(A)~3,Z=4,D_c=1.284 Mg/m~3,F(000) = 448,μ=0.098 mm~(-1),the final R=0.0300 and wR=0.0761 for 2070 observed reflections with Ⅰ> 2σ(Ⅰ). The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover,theoretical investigations of the title compound with HF/6-31G(d) method were performed,and its stability,frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.