Synthesis, Crystal Structures and DFT Calculations of Three Schiff Base Derivatives of (2-Amino-4,5,6,7-tetrahydrobenzobthiophen-3-yl)-phenylmethanone

Kaur Manpreet; Jasinski Jerry P.; Anderson Brian J.Yathirajan Hemmige S.Byrappa K.

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Synthesis, Crystal Structures and DFT Calculations of Three Schiff Base Derivatives of (2-Amino-4,5,6,7-tetrahydrobenzobthiophen-3-yl)-phenylmethanone

机译：（2-氨基-4,5,6,7-四氢苯并b噻吩-3-基）-苯基甲酮的三种希夫碱衍生物的合成、晶体结构及DFT计算

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Three new Schiff base derivatives of (2-amino-4,5,6,7-tetrahydrobenzobthiophen-3-yl)-phenylmethanone, namely, C23H21NO3S (I), C24H22N2O5S (II) and C26H28N2O2S (III) have been synthesized and characterized by NMR, single-crystal X-ray diffraction and DFT molecular orbital calculations. Compound (I) crystallizes in the orthorhombic space group P2(1)2(1)2(1), with Z = 4 in cells with a = 5.02536(8) , b = 17.5927(3) , c = 21.2134(4) , V = 1875.47(5) (3) and displays weak C-H center dot center dot center dot O intermolecular interactions which contribute to crystal packing. Compound (II) crystallizes in the monoclinic space group P2(1)/c, with Z = 4 in cells with a = 11.2263(2) , b = 19.7401(3) , c = 10.0202(2) , beta = 108.565(2)A degrees, V = 2105.00(8) (3) and displays weak C-H center dot center dot center dot O intermolecular interactions forming zig-zag chains along the b axis and weak pi-pi stacking interactions which influence crystal packing. Compound (III) also crystallizes in the monoclinic space group P2(1)/c, with Z = 4 in cells with a = 10.9599(2) , b = 11.9287(3) , c = 17.0626(4) , beta = 97.680(2)A degrees, V = 2210.71(8) (3) and displays weak C-H center dot center dot center dot O intermolecular interactions which contribute to crystal packing. Additionally, the DFT frontier molecular orbitals of each compound are displayed and correlation between the calculated molecular orbital energies (eV) for the surfaces of the frontier molecular orbitals to the electronic excitation transitions from the absorption spectra of each compound has been proposed.

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《Journal of chemical crystallography》 |2016年第1期|44-56|共13页
作者
Kaur Manpreet; Jasinski Jerry P.; Anderson Brian J.Yathirajan Hemmige S.Byrappa K.;
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作者单位

Keene State Coll, Dept Chem, Keene, NH 03435 USA;

Univ Mysore, Dept Studies Chem, Mysore 570006, Karnataka, India;

Univ Mysore, Ctr Mat Sci, Mysore 570006, Karnataka, India;

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正文语种英语
中图分类晶体学;
关键词
Crystal structure; Schiff base derivatives; DFT molecular orbital calculations;

机译：晶体结构;希夫基衍生物;DFT分子轨道计算;

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Synthesis, Crystal Structures and DFT Calculations of Three Schiff Base Derivatives of (2-Amino-4,5,6,7-tetrahydrobenzobthiophen-3-yl)-phenylmethanone

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