(Solid + liquid) equilibria, i.r., and semi-empirical studies of carbazole with selected tertiary amides

2001 ◽  
Vol 33 (5) ◽  
pp. 565-579 ◽  
Author(s):  
Małgorzata E. Jamróz ◽  
Jan Cz. Dobrowolski ◽  
Jerzy Polaczek ◽  
Andrzej M. Szafrański ◽  
Jan K. Kazimirski ◽  
...  
Keyword(s):  
Empirical Studies ◽  
Tertiary Amides ◽  
Solid Liquid ◽  
Semi Empirical

scholarly journals Thermodynamic investigation of promethazine, loratadine, cetirizine and buclizine as antihistamine drugs; monte carlo and semi-empirical studies

2020 ◽  
Vol 33 (01) ◽  
pp. 94-108
Author(s):  
Mina Zakeri ◽  
Majid Monajjemi ◽  
Ali Ebrahimi
Keyword(s):  
Total Energy ◽  
Frequency Analysis ◽  
Empirical Studies ◽  
Zero Point ◽  
Heat Of Formation ◽  
Electronic Energy ◽  
Basis Set ◽  
Amber Force Field ◽  
Environment Temperature ◽  
Semi Empirical

In this article, we discussed about four antihistamine drug called promethazine, loratadine, cetirizine and buclizine. Promethazine in this list is the only one in first generation antihistamine classification with CNS sedation effect and the other three belongs to second generation antihistamine group which are non-sedation and used to treat in many different anti-allergenic fields. In the following we optimized potential, kinetic and total energy of these molecules at body temperature (310 k˚) and environment temperature (298 k ˚) using Mont Carlo method in Amber force field in 500 ns. The quantum mechanics calculations and molecular structure of these molecules investigated using B3LYP level of theory with 6-31 G (d) as a basis set. Theoretical computations were performed to study thermodynamic parameters and frequency analysis. Electronic, thermal, zero point and gibs free energy and enthalpy were estimated in frequency analysis. Semi empirical computations were summarized to pm3 method and different energy parameters (total energy, Binding Energy, Isolated Atomic Energy, Electronic Energy, Core–Core Interaction and Heat of Formation.

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.`

Semi-empirical studies of molecular vibrations

1975 ◽  
Vol 29 (1) ◽  
pp. 133-152 ◽  
Author(s):  
J.T. Gleghorn ◽  
F.W. McConkey
Keyword(s):  
Empirical Studies ◽  
Molecular Vibrations ◽  
Semi Empirical
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