scholarly journals Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach

2005 ◽  
Vol 70 (10) ◽  
pp. 1183-1192 ◽  
Author(s):  
Alexei Pankratov ◽  
Sergei Khmelev
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Proton Donor ◽  
Electronic Correlation ◽  
Medium Effects ◽  
General Sequence ◽  
Donor Ability ◽  
Ab Initio Approach

The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels. The thermodynamic stability of the HNCO and HNCS molecules was shown to be higher than that of the HOCH and HSCN molecules, respectively. The following series of the alteration of the protolytes strength HSCN > HOCH HNCS > HNCO, HOCN > HNCO, HSCN > HNCS was substantiated. The computations taking into account the electronic correlation (MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p)) reflect the general sequence of change in the pro- ton-donor properties: HSCN > HOCN > HNCS > HNCO, coinciding with the order of descending hydrophobicity of the compounds. The comparative proton-donor ability of the above acids in aqueous solutions is determined basically from the electronic structure and size of their molecules and anions OCN -, SCN -, but not on medium effects.

Molecular conformation and electronic structure of 1,1'-bipyrrole. an ab initio approach

1986 ◽  
Vol 130 (4) ◽  
pp. 285-290 ◽  
Author(s):  
E. Ortí ◽  
J. Sánchez-Marín ◽  
P.M. Viruela-Martín ◽  
F. Tomás
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Conformation ◽  
Ab Initio Approach

Relaxation and electronic structure of surfaces in lithium sulphide: A Hartree-Fock ab initio approach

1993 ◽  
Vol 54 (11) ◽  
pp. 1603-1611 ◽  
Author(s):  
Taieb Ouazzani ◽  
Albert Lichanot ◽  
Cesare Plsani ◽  
Carla Roetti
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Hartree Fock ◽  
Ab Initio Approach

scholarly journals Magnetic Ground State and Electronic Structure of Binary Mn2Sb Compound from Ab Initio Calculations

Proceedings ◽  
2020 ◽  
Vol 67 (1) ◽  
pp. 15
Author(s):  
Evgenii D. Chernov ◽  
Alexey V. Lukoyanov
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ground State ◽  
Spin Projection ◽  
Magnetic Ground State ◽  
First Order Phase Transition ◽  
Magnetocaloric Properties ◽  
Ab Initio Approach ◽  
Long Range Ordering ◽  
First Order Phase

Manganese antimonide Mn2−xMxSb, where M is a 3d transition metal, is a prominent binary material due to its high Curie temperature and magnetocaloric properties accompanying the M-induced first-order phase transition for various compositions. In this work, we employed a modern ab initio approach to analyze the magnetic ground state and electronic structure of Mn2Sb for various types of long-range ordering. In the electronic structure of Mn2Sb, it was found to possess the semi-metallic properties with a gap in the minority spin projection.

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