Quantum Chemical Interpretation of Oxidation Number with Ab Initio Molecular Orbital Wavefunctions

1986 ◽  
pp. 375-393
Author(s):  
Keiko Takano ◽  
Haruo Hosoya ◽  
Suehiro Iwata
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Quantum Chemical ◽  
Oxidation Number

Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

2009 ◽  
Vol 472 (1-3) ◽  
pp. 118-123 ◽  
Author(s):  
Ayumu Tagami ◽  
Nobuhiro Ishibashi ◽  
Dai-ichiro Kato ◽  
Naoki Taguchi ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Emission Spectra ◽  
Chemical Study ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Photochemische (2 + 2) Cycloadditionen an die C=N Doppelbindung — eine theoretische Untersuchung zur Regioselektivität

1985 ◽  
Vol 40 (3) ◽  
pp. 279-282 ◽  
Author(s):  
Walter Fabian
Keyword(s):  
Double Bond ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Molecular Orbital ◽  
Quantum Chemical ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Experimental Findings

Based on quantum chemical calculations (INDO/S and ab initio) the remarkable regioselectivity observed with the photochemical (2 + 2) cycloaddition of olefins to the C=N double bond is interpreted by means of perturbational molecular orbital theory. In each case the predictions concerning the most favourable regioisomer are completely in agreement with experimental findings.

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