A theoretical study of the structures and stabilities of C2H3S+ ions

1987 ◽  
Vol 65 (6) ◽  
pp. 1209-1213 ◽  
Author(s):  
Christopher F. Rodriquez ◽  
Alan C. Hopkinson
Keyword(s):  
Experimental Observation ◽  
Molecular Orbital ◽  
Global Minimum ◽  
Theoretical Study ◽  
Saddle Points ◽  
Intramolecular Rearrangement ◽  
Molecular Orbital Calculations ◽  
Dissociation Channel ◽  
Transition Structures

Abinitio molecular orbital calculations at the 6-31G* level have been used to locate eight minima and five saddle points on the C2H3S+ hypersurface. The thioacetyl ion, H3CCS+ (1), is the global minimum and the 1-thiovinyl cation (4), 106 kJ mol−1 higher, is the next lowest. Interconversion of 1 and 4 has the highest barrier calculated for this surface (250 kJ mol−1 above 4) but all transition structures to intramolecular rearrangement are lower than the energies of the dissociation products. These results are consistent with the experimental observation that there is only one dissociation channel for ions C2H3S+, regardless of the structure of organosulphur compound from which C2H3S+ was produced. Comparisons are made with the C2H3O+ hypersurface.

A Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations

1973 ◽  
Vol 51 (9) ◽  
pp. 1432-1434 ◽  
Author(s):  
Alan C. Hopkinson ◽  
Imre G. Csizmadia
Keyword(s):  
Proton Affinity ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Molecular Orbital Calculations ◽  
Scf Calculations ◽  
Lcao Mo

Molecular orbital calculations are used to show that O-protonated formamide is more stable than its N-protonated tautomer by 6.2 kcal/mol. The computed proton affinity of formamide (assuming O-protonation) is computed to be 254.8 kcal/mol.

A theoretical study on storage states of Li ions in carbon anodes of Li ion batteries using molecular orbital calculations

Carbon ◽  
2003 ◽  
Vol 41 (10) ◽  
pp. 1933-1939 ◽  
Author(s):  
Tetsuo Suzuki ◽  
Takahiro Hasegawa ◽  
Shin R. Mukai ◽  
Hajime Tamon
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Molecular Orbital Calculations ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Carbon Anodes

A theoretical study of adduct formation between methanolate and Propan-2-one

1981 ◽  
Vol 34 (6) ◽  
pp. 1189 ◽  
Author(s):  
JC Sheldon
Keyword(s):  
Hydrogen Bond ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Adduct Formation ◽  
Molecular Orbital Calculations ◽  
Carbonyl Carbon ◽  
Methyl Group ◽  
Methoxide Anion

Ab initio molecular orbital calculations at the STO-3G level of approximation predict that the methoxide anion bonds through its oxygen atom to form complexes with acetone in at least three different ways: (i) A tetrahedral adduct at the carbonyl carbon (ΔE -262 kJ mol-1). (ii) A hydrogen-bond complex with a single hydrogen of one methyl group (- 100 kJ mol-1). (iii) A symmetrical bidentate hydrogen-bond complex with a hydrogen from each acetone methyl group (- 143 kJ mol-1).

Noble gas catalysed 1,2-migrations in N2H+ and N2CH3+

1998 ◽  
Vol 76 (8) ◽  
pp. 1138-1143 ◽  
Author(s):  
Alwin Cunje ◽  
Christopher F Rodriquez ◽  
Diethard K Bohme ◽  
Alan C Hopkinson
Keyword(s):  
Molecular Orbital ◽  
Noble Gas ◽  
Single Point ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Transition Structures ◽  
Uncatalysed Reaction

Molecular orbital calculations are reported for N2H+ and N2CH3+ and for the transition structures for the rearrangement of these ions by 1,2-shifts of H and CH3. All reaction profiles were also calculated with one atom of noble gas, M, present (M = Ne, Ar, Kr). Structure optimizations were performed at B3LYP/6-311++G(d,p) and, in the case of N2H+···M, single point calculations were also performed at QCISD(T)(full)/6-311++G(2df,p). For N2H+, inclusion of one noble gas atom reduces the barrier to rearrangement from 46.6 kcal mol-1 for the uncatalysed reaction to 42.6 kcal mol-1 (by Ne), to 21.4 kcal mol-1 (by Ar), and to 11.0 kcal mol-1 (by Kr). For N2CH3+, the barrier of 36.4 kcal mol-1 is reduced to 35.1 kcal mol-1 by Ne, to 27.4 kcal mol-1 by Ar, and to 18.4 kcal mol-1 by Kr.Key words: catalysis, molecular orbital theory, argon, krypton.

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations
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