Structure and stability of the N-hydroxyurea dimer: Post-Hartree–Fock quantum mechanical study

2000 ◽  
Vol 113 (14) ◽  
pp. 5784-5790 ◽  
Author(s):  
Ali Jabalameli ◽  
Ramaiyer Venkatraman ◽  
Andrzej Nowek ◽  
Richard H. Sullivan
Keyword(s):  
Quantum Mechanical ◽  
Structure And Stability ◽  
Hartree Fock ◽  
Mechanical Study ◽  
Quantum Mechanical Study

The Tautomerism of Cytosine and Hydroxycytosine. A Quantum-Mechanical Study

1982 ◽  
Vol 37 (10) ◽  
pp. 937-941 ◽  
Author(s):  
Józef S. Kwiatkowski ◽  
Bogdan Lesyng ◽  
Michael H. Palmer ◽  
Wolfram Saenger
Keyword(s):  
Empirical Studies ◽  
Ring System ◽  
Quantum Mechanical ◽  
Partial Geometry ◽  
Hartree Fock ◽  
Solution Studies ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Semi Empirical ◽  
Molecular Skeleton

Abstract Semi-empirical studies by the MNDO and MINDO-3 methods together with ab initio studies by the Hartree Fock method, have been performed on the tautomers of cytosine (C) and hydroxycytosine (HC), in each case with full optimisation of the molecular skeleton. The results are in agreement with recent solution studies of these systems, and show that the amino form of C and the oxime form of HC are the lowest energy tautomers. Thus the property is one of the ring system rather than environment.Various conformers of the imino tautomer of 5-methyl-N(4)-hydroxycytosine were studied by MINDO/3 and PCILO calculations; although only partial geometry optimisation was performed, it seems unlikely that the molecule can be a complementary base to adenine in the Watson-Crick sense.`

Molecular complexes of nitric acid with N2: a post Hartree–Fock quantum mechanical study

1998 ◽  
Vol 295 (1-2) ◽  
pp. 135-144 ◽  
Author(s):  
Ali Jabalameli ◽  
Ramaiyer Venkatraman ◽  
Andrzej Nowek ◽  
Richard H. Sullivan
Keyword(s):  
Nitric Acid ◽  
Molecular Complexes ◽  
Quantum Mechanical ◽  
Hartree Fock ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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