Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges

2003 ◽  
Vol 107 (5) ◽  
pp. 736-744 ◽  
Author(s):  
Adrienn Ruzsinszky ◽  
Christian Van Alsenoy ◽  
Gábor I. Csonka
Keyword(s):  
Total Energy ◽  
Zero Point ◽  
Enthalpies Of Formation ◽  
Vibration Energy ◽  
Rapid Estimation ◽  
Hartree Fock ◽  
Partial Charges

Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges

2003 ◽  
Vol 107 (11) ◽  
pp. 1833-1839 ◽  
Author(s):  
Adrienn Ruzsinszky ◽  
Sándor Kristyán ◽  
József L. Margitfalvi ◽  
Gábor I. Csonka
Keyword(s):  
Zero Point ◽  
Rapid Estimation ◽  
Hartree Fock ◽  
Partial Charges

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.

Charge distributions and chemical effects. XXXI. Molecular energies of ethylenic compounds

1983 ◽  
Vol 61 (1) ◽  
pp. 197-205 ◽  
Author(s):  
M.-T. Béraldin ◽  
S. Fliszâr
Keyword(s):  
Zero Point ◽  
Enthalpies Of Formation ◽  
Average Deviation ◽  
Bond Forming ◽  
Chemical Effects ◽  
Nuclear Magnetic Resonance Spectra ◽  
Energy Formula ◽  
Standard Enthalpies Of Formation ◽  
Vibrational Energies ◽  
Proper Consideration

The energy formula describing bond contributions in terms of the charges carried by the bond-forming atoms is applied to ethylenic compounds. It is shown in what manner σ and π electrons can be treated within the framework of the bond energy theory giving the atomization energy of the vibrationless molecule at 0 K. Proper consideration of zero-point and thermal vibrational energies leads to standard enthalpies of formation. These calculations, which are carried out on the basis of, 13C nuclear magnetic resonance spectra, agree with their experimental counterparts, within experimental uncertainties (~0.3 kcal mol−1 average deviation).

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