Ab Initio MO Studies on Electronic States of DCNQI Molecules

1999 ◽  
Vol 103 (1) ◽  
pp. 266-270 ◽  
Author(s):  
Yutaka Imamura ◽  
Seiichiro Ten-no ◽  
Yoshitaka Tanimura
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Mo

Why Selenoxanthone Gives an MC with Bromine:  An Examination of Electronic States of Xanthones and Xanthenes by Electron Spectroscopy and ab Initio MO Calculations

1998 ◽  
Vol 63 (23) ◽  
pp. 8373-8379 ◽  
Author(s):  
Warô Nakanishi ◽  
Satoko Hayashi ◽  
Yoshiaki Kusuyama ◽  
Takeshi Negoro ◽  
Shigeru Masuda ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Spectroscopy ◽  
Electronic States ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Ab Initio MO Analysis of the Excited Electronic States of High-Spin Quintet 2-Methylphenylene-1,3-dinitrene

2006 ◽  
Vol 45 (14) ◽  
pp. 2257-2260 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Electronic States ◽  
Excited Electronic States ◽  
Ab Initio Mo

An ab Initio MO Study on the Structures and Electronic States of Hydrogen-Bonded O3−HF and SO2−HF Complexes

2001 ◽  
Vol 40 (6) ◽  
pp. 1167-1171 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Shigeaki Abe ◽  
Tetsuji Iyama
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Mo ◽  
Hydrogen Bonded

Ab Initio MO Analysis of the Excited Electronic States of High-Spin Quintet 2-Methylphenylene-1,3-dinitrene

2006 ◽  
Vol 118 (14) ◽  
pp. 2315-2318 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Electronic States ◽  
Excited Electronic States ◽  
Ab Initio Mo

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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