scholarly journals Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

Molecules ◽  
2013 ◽  
Vol 18 (5) ◽  
pp. 5209-5220 ◽  
Author(s):  
Taro Udagawa ◽  
Takayoshi Ishimoto ◽  
Masanori Tachikawa
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Isotope Effects ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Nuclear Magnetic

Structural and Theoretical Study of Strontium Borophosphate Glasses Using Raman Spectroscopy and ab Initio Molecular Orbital Method

2017 ◽  
Vol 121 (17) ◽  
pp. 4610-4619 ◽  
Author(s):  
Maria Anastasopoulou ◽  
Konstantinos C. Vasilopoulos ◽  
Dimitrios Anagnostopoulos ◽  
Ioannis Koutselas ◽  
Demetrios K. Papayannis ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Borophosphate Glasses

scholarly journals Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

2006 ◽  
Vol 110 (47) ◽  
pp. 24276-24276 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Yuji Mochizuki ◽  
Shigenori Tanaka ◽  
Kazuo Kitaura ◽  
Tatsuya Nakano
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Interactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Catalytic antibody design by ab-initio molecular orbital method

1994 ◽  
pp. 209-212
Author(s):  
Kazuo Teraishi ◽  
Minora Saito ◽  
Ikuo Fujii ◽  
Haraki Nakamura
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Catalytic Antibody ◽  
Molecular Orbital Method ◽  
Antibody Design

Theoretical studies of model compounds of lathyrane-type diterpenes

2004 ◽  
Vol 82 (1) ◽  
pp. 11-18 ◽  
Author(s):  
Yukimasa Terada ◽  
Tomoo Matsuura ◽  
Yukari Mori ◽  
Shosuke Yamamura
Keyword(s):  
Ab Initio ◽  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Theoretical Calculations ◽  
Membered Ring ◽  
Orbital Method ◽  
Methyl Groups ◽  
Molecular Orbital Method ◽  
Stable Conformation ◽  
Semi Empirical

The conformation of the 11-membered ring of the lathyrane skeleton has been investigated using NMR spectra and theoretical calculations. Some other skeletons, such as jatrophane, jatrapholane, and tigliane, seem to be derived from this framework, and the conformation is important in connection with the configuration of the resultant diterpenes. The conformation of lathyrane is principally defined by the orientation of the two methyl groups; namely, the methyl groups on C1 and C6 directed above or below the ring plane. Theoretical calculations revealed that the predominant conformation is altered depending on the oxygen functional groups on the ring. As far as the bond lengths, bond angles, and dihedral angles are concerned, all calculation methods afforded reasonable results. In contrast, as regards conformational stability, only the ab initio molecular orbital method (RHF/6-31G*) predicted the most stable conformation, consistent with NOE experiments. On the other hand, the stable conformations predicted by the ab initio method (RHF/STO-3G), the semi-empirical molecular orbital method (MOPAC(PM3)), and the molecular mechanics calculations (MM3) did not necessarily agree with the conformers suggested by the NOE experiments.Key words: ab initio MO, semi-empirical MO, molecular mechanics, 11-membered ring conformation, NOE.

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