MO theoretical study on the rearrangement of 1-hydroxy- and 1-(acyloxy)-1,2,3-triazoles and their benzotriazole analogs: comparison of ab initio and semiempirical calculations

1992 ◽  
Vol 57 (13) ◽  
pp. 3698-3705 ◽  
Author(s):  
Ernst Anders ◽  
Alan R. Katritzky ◽  
N. Malhotra ◽  
John Stevens
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Semiempirical Calculations

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.

DFT and ab initio theoretical study for the CF3S+CO reaction

2011 ◽  
Vol 132 (1) ◽  
pp. 15-18 ◽  
Author(s):  
Yaru Pan ◽  
Yizhen Tang ◽  
Rongshun Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study

Proton-induced collision dynamics on potential prebiotic sulfur species

2018 ◽  
Vol 20 (14) ◽  
pp. 9084-9089 ◽  
Author(s):  
Marie-Christine Bacchus-Montabonel
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Theoretical Study ◽  
Collision Dynamics ◽  
Sulfur Species ◽  
Hcn Oligomers ◽  
Induced Charge

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2CN with related HCN oligomers.

Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion

1997 ◽  
Vol 107 (15) ◽  
pp. 5788-5793 ◽  
Author(s):  
Dayle M. A. Smith ◽  
Johan Smets ◽  
Yasser Elkadi ◽  
Ludwik Adamowicz
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Molecular Complexes ◽  
Water Trimer
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