Synthesis, crystal structure, Hirshfeld surface studies and frontier orbitals analysis of 4-(1-benzofuran-2-yl)-2-methyl-6-phenylpyrimidine
| Autor: | P.A. Suchetan, G. Krishnaswamy, P. Krishna Murthy, Nivedita R Desai, R. Sreenivasa Rao, D. B. Aruna Kumar |
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| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Chemistry Band gap Intermolecular force Supramolecular chemistry General Chemistry Crystal structure 030226 pharmacology & pharmacy 01 natural sciences 0104 chemical sciences 03 medical and health sciences Crystallography 0302 clinical medicine X-ray crystallography Molecule Single crystal Monoclinic crystal system |
| Zdroj: | Chemical Data Collections. :143-151 |
| ISSN: | 2405-8300 |
| DOI: | 10.1016/j.cdc.2017.06.001 |
| Popis: | 4-(benzofuran-2-yl)-2-methyl-6-phenylpyrimidine (BFMPP) has been synthesized and characterized by FT-IR, 1H &13CNMR and Mass spectrometry techniques. Single crystals of title compound were grown by slow evaporation solution growth technique at room temperature and crystal structure has been determined by single crystal X-ray diffraction technique. The title compound (BFMPP) crystallizes in monoclinic space group P21, with cell dimensions a = 4.803(3) A, b = 9.498(5) A, c = 15.557(9) A, β = 93.25 (4)o and Z = 2. The crystal structure is stabilized by weak C H…N intermolecular interactions generating a one dimensional C(4) network propagating along the [1 0 0] direction and two pi…pi interactions. Further, a detailed analysis of the Hirshfeld surfaces facilitating an understanding of the type and nature of intermolecular interactions in the supramolecular structure is made. The calculated HOMO-LUMO energy gap discloses that charge transfer occurs within the molecule. |
| Databáze: | OpenAIRE |
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