Journal
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
Volume 77, Issue 1-4, Pages 231-240Publisher
SPRINGER
DOI: 10.1007/s10847-012-0237-2
Keywords
2-Methyl-beta CD(Crysmeb); Doxycycline; NBO; M05-2X; DFT; ONIOM
Categories
Funding
- 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]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available