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Theoretically Predicted New Multicyclic Compound by Stilbene Dimer
Author(s) -
Kang Baotao,
Lee Jin Yong,
Kang Sunwoo
Publication year - 2018
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11590
Subject(s) - cycloaddition , dimer , chemistry , ab initio , molecule , computational chemistry , ab initio quantum chemistry methods , density functional theory , organic chemistry , catalysis
Host molecules with a cavity or scaffold with a limited space have been utilized for photodimerization of trans ‐stilbene dimer with [2 + 2] cycloaddition. The degrees of freedom of the molecules inside the cavity are generally constrained. The cycloaddition reaction of trans ‐stilbene dimer was investigated for variously constrained with inter‐stilbene distances and torsional angles by ab‐initio calculations at MP2/6‐31G* level of theory. In a very short inter‐stilbene distance, a new multicyclic compound ( P1 ) was obtained, while [2 + 2] cycloaddition product ( P2 ) was obtained from a wide range of geometries. Both inter‐stilbene distance and torsional angle play a pivotal role in determining which product ( P1 or P2 ) could be obtained from the cycloaddition reaction of trans ‐stilbene dimer.