Ivan VAKULİN, Elvira LATYPOVA, Rifkat FAATOVİCH, Gumer Yusupovich ISHMURATOV, Guzel Rafailovna TALIPOVA

39089

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

Influence of electronic structure of (R)-4-menten-3-one on its restricted rotation and inversion

In this work we was study correlation between electronic structure of (R)-4-menthen-3-one and restricted transitions between its conformers. By NBO analysis, carried out in ab inition methods, we found special orbital interactions and sterical effects in conformers of (R)-4-menthen-3-one, which explained difficults of inversion and rotation.
Keywords:

Terpenoids, configuration determination NBO, B3LYP/6-311++G(2d, p), MP2/6-311++G(d, p).,

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Turkish Computational and Theoretical Chemistry-Cover
  • ISSN: 2587-1722
  • Başlangıç: 2017
  • Yayıncı: Koray SAYIN
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