期刊
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
卷 77, 期 1-4, 页码 231-240出版社
SPRINGER
DOI: 10.1007/s10847-012-0237-2
关键词
2-Methyl-beta CD(Crysmeb); Doxycycline; NBO; M05-2X; DFT; ONIOM
资金
- Algerian Ministry of Higher Education and Scientific Research
- General Direction of Scientific and technologic research as a part of project CNEPRU [E01520080026, D01520100004]
- General Direction of Scientific and technologic research as a part of project PNR [8/u24/4814]
A computational study of inclusion complexes of 2-methyl-beta CD with Doxycycline tautomeric (enol and keto form) has been performed with several combinations of ONIOM hybrid calculations. The reliability of the ONIOM2 calculations at the integrated level, ONIOM2 (M05-2X/6-31G(d): M05-2X/3-21G*), ONIOM2 (M05-2X/6-31G(d):HF/3-21G*), ONIOM2 (B3LYP/6-31G(d):HF/3-21G*), ONIOM2 (B3LYP/6-31G(d):B3LYP/3-21G*) and ONIOM2 (B3PW91/6-31G(d):B3PW91/3-21G*) was examined. Their complexation, binding, deformation and stabilization energies, and geometrical data were compared with those of the target geometry structure optimized at the M05-2X/6-31G(d) level of theory. Mixed combinations ONIOM2 (M05-2X 6-31G(d):HF 3-21G*) and ONIOM2 (B3LYP 6-31G(d):HF 3-21G*) reproduces nearly the target geometry structure and provides realistic energetic results at a relatively low computational cost.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据