ChemInform Abstract: REACTION MECHANISMS OF OXIDATIVE ADDITION HYDROGEN + DIPHOSPHINEPLATINUM(0) → DIHYDRIDODIPHOSPHINEPLATINUM(II) AND REDUCTIVE ELIMINATION HYDRIDOMETHYLDIPHOSPHINEPLATINUM(II) → METHANE + DIPHOSPHINEPLATINUM(0). AB INITIO MO STUDY

1985 ◽  
Vol 16 (12) ◽  
Author(s):  
S. OBARA ◽  
K. KITAURA ◽  
K. MOROKUMA
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Oxidative Addition ◽  
Reductive Elimination ◽  
Ab Initio Mo

Electronic properties of and reductive elimination from dimethylnickel. An ab initio MO-SCF-CI study

1979 ◽  
Vol 101 (20) ◽  
pp. 5876-5883 ◽  
Author(s):  
Bjoern Aakermark ◽  
Helge Johansen ◽  
Bjoern Roos ◽  
Ulf Wahlgren
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Reductive Elimination ◽  
Ab Initio Mo

Oxidative addition of silane to Pt(PH3)2. An ab initio MO/MP4 study

1991 ◽  
Vol 113 (13) ◽  
pp. 5063-5065 ◽  
Author(s):  
Shigeyoshi Sakaki ◽  
Masami Ieki
Keyword(s):  
Ab Initio ◽  
Oxidative Addition ◽  
Ab Initio Mo

Reversible Oxidative-Addition and Reductive-Elimination of Thiophene from a Titanium Complex and Its Thermally-Induced Hydrodesulfurization Chemistry

2019 ◽  
Author(s):  
Alejandra Gomez-Torres ◽  
J. Rolando Aguilar-Calderón ◽  
Carlos Saucedo ◽  
Aldo Jordan ◽  
Alejandro J. Metta-Magaña ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ring Opening ◽  
Thiophene Ring ◽  
Oxidative Addition ◽  
Reductive Elimination ◽  
Thermally Induced ◽  
Titanium Complex

<p>The masked Ti(II) synthon (<sup>Ket</sup>guan)(<i>η</i><sup>6</sup>-Im<sup>Dipp</sup>N)Ti (<b>1</b>) oxidatively adds across thiophene to give ring-opened (<sup>Ket</sup>guan)(Im<sup>Dipp</sup>N)Ti[<i>κ</i><sup>2</sup>-<i>S</i>(CH)<sub>3</sub><i>C</i>H] (<b>2</b>). Complex <b>2</b> is photosensitive, and upon exposure to light, reductively eliminates thiophene to regenerate <b>1</b> – a rare example of early-metal mediated oxidative-addition/reductive-elimination chemistry. DFT calculations indicate strong titanium π-backdonation to the thiophene π*-orbitals leads to the observed thiophene ring opening across titanium, while a proposed photoinduced LMCT promotes the reverse thiophene elimination from <b>2</b>. Finally, pressurizing solutions of <b>2 </b>with H<sub>2</sub> (150 psi) at 80 °C leads to the hydrodesulfurization of thiophene to give the Ti(IV) sulfide (<sup>Ket</sup>guan)(Im<sup>Dipp</sup>N)Ti(S) (<b>3</b>) and butane. </p>

An ab initio MO study of conformation structure of nicotinamide and its derivatives

1983 ◽  
Vol 48 (7) ◽  
pp. 1842-1853 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Wave Functions ◽  
Semiempirical Calculations ◽  
Rigid Rotor ◽  
Qualitative Similarity ◽  
Ab Initio Mo ◽  
Experimental Findings

Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.

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