New parameterization of the PM3 method for monosaccharides

2010 ◽  
Vol 500 (1-3) ◽  
pp. 140-143 ◽  
Author(s):  
Jonathan Y. Mane ◽  
Mariusz Klobukowski
Keyword(s):  
Pm3 Method

scholarly journals Synthesis, Spectral Study and Theoretical Treatment of 2-(2-(4-bromocyclohexa-1, 3-dienyl)-4-oxo-2H- benz [1, 3] oxazin-3(4H)-ylamino)-2-oxoethyl carbamimidothioate and Derivatives.

2022 ◽  
Vol 5 (1) ◽  
pp. 1-7
Author(s):  
Asmaa J.i AL-Lame ◽  
Wafaa F. Rodhan ◽  
Nafeesa J. Kadhim ◽  
Shahed K. Taher
Keyword(s):  
Binding Energy ◽  
Electrostatic Potential ◽  
Vibrational Spectra ◽  
Spectral Study ◽  
Heat Of Formation ◽  
Theoretical Treatment ◽  
Reactive Site ◽  
Standard Heat ◽  
Pm3 Method

The standard heat of formation (ΔHof) and binding energy (ΔEb) for the free compound and their derivatives are calculated by using the PM3 method at 273K of Hyperchem.-8.07 program. The compound is more stable than their derivatives. furthermore to investigate the reactive site of the molecules the electrostatic potential of free derivatives is measured and pm3 is used to evaluate the vibrational spectra of the free derivatives, the frequencies are obtained approximately agreed with those values experimentally found; in addition, the calculation helps to assign clearly the most diagnostic bands .

Sterically Crowded Heterocycles. IX. New α,β-Unsaturated Ketones Containing Imidazo[1,2-a]quinoline, Imidazo[2,1-a]isoquinoline, Benzo[h]imidazo[1,2-a]quinoline and Imidazo[1,2-a]-1,10-phenanthroline Moieties

1997 ◽  
Vol 62 (10) ◽  
pp. 1599-1611 ◽  
Author(s):  
Stanislav Böhm ◽  
Tomáš Strnad ◽  
Iveta Ruppertová ◽  
Josef Kuthan
Keyword(s):  
Quantum Chemical ◽  
Pyridinium Salts ◽  
Energy Data ◽  
Axial Chirality ◽  
Unsaturated Ketones ◽  
Pm3 Method ◽  
Quaternary Pyridinium Salts

(Z)-1,3-Diphenyl-3-(2-phenylimidazo[1,2-a]heteroaryl)prop-2-en-1-ones 2-6 and isomeric [1-heteroaryl-3,5-diphenylpyrrol-2-yl]phenylmethanones 17-20 were prepared by the ferricyanide oxidation of quaternary pyridinium salts 12-16. Axial chirality and helicity of the molecules of 4 and 6 are discussed using various energy data obtained by the quantum chemical PM3 method.

A study of electronic structure of SbCl5.L and SnCl4.L2 complexes by the PM3 method

1996 ◽  
Vol 380 (3) ◽  
pp. 267-275
Author(s):  
O.Kh. Poleshchuk ◽  
J. Koput ◽  
J.N. Latosińska ◽  
B. Nogaj
Keyword(s):  
Electronic Structure ◽  
Pm3 Method

Comments on a comparison of AM1 with the recently developed PM3 method

1990 ◽  
Vol 11 (4) ◽  
pp. 541-542 ◽  
Author(s):  
Michael J. S. Dewar ◽  
Eamonn F. Healy ◽  
Andrew J. Holder ◽  
Yate-Ching Yuan
Keyword(s):  
Pm3 Method

Photocolouration of 2,4,4,6-Tetraaryl-4H-thiopyrans: A Semiempirical Quantum Chemical Study

1994 ◽  
Vol 59 (5) ◽  
pp. 1115-1125 ◽  
Author(s):  
Stanislav Böhm ◽  
Pavel Šebek ◽  
Stanislav Nešpůrek ◽  
Josef Kuthan
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Electronic Absorption Spectra ◽  
Quantum Chemical Study ◽  
Theoretical Data ◽  
Chemical Study ◽  
Pm3 Method ◽  
Uv Illumination

Molecular geometries of 4H-thiopyrans Ia, Ib and their possible photoisomers IVa - VIIa and IVb - VIIb were optimized by the AM1 and PM3 method and used for the calculation of electronic absorption spectra by the CNDO/S-CI procedure. Comparison of the theoretical data with experimental UV-VIS absorption spectra made it possible to postulate two probable mechanisms of the photocolouration of Ia, Ib caused by sunlight or UV-illumination.

EFFICIENCY OF THE MNDO-PM3 METHOD TO DESCRIBE THE GEOMETRIC AND ELECTRONIC STRUCTURE OF 1,2-DITHIOLE-3-THIONES AND 1,2-DITHIOLE-3-ONES

2000 ◽  
Vol 166 (1) ◽  
pp. 27-44 ◽  
Author(s):  
M. Chollet-krugler ◽  
A. Botrel ◽  
J. J. Charbit ◽  
J. Barbe ◽  
J. L. Burgot
Keyword(s):  
Electronic Structure ◽  
Pm3 Method

Tautomerism in Five-membered Nitrogen Heterocycles. A Test of the Reliability of Semiempirical (AMI, PM3, MNDO) Quantum Chemical Methods

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1328-1334 ◽  
Author(s):  
Walter M. F. Fabian
Keyword(s):  
Quantum Chemical ◽  
Dipole Moments ◽  
Nitrogen Heterocycles ◽  
Ionization Potentials ◽  
Semiempirical Methods ◽  
Chemical Methods ◽  
Pm3 Method ◽  
Lone Pairs ◽  
Quantum Chemical Methods ◽  
The Stability

AbstractThe reliability of three popular semiempirical quantum chemical methods (AM1, PM3, MNDO) for the treatment of tautomeric equilibria is tested in a series of five-membered nitrogen heterocycles. The known flaw of MNDO to overestimate the stability of compounds with two or more adjacent pyridine-like lone pairs is also present in AM1 and to a somewhat lesser extent in PM3. Tautomeric species differing in the number of adjacent pyridine-like lone pairs, thus, cannot be adequately treated by these semiempirical methods. Both AM1 as well as PM3, however, represent major improvements over MNDO in the case of lactam-lactim tautomerism. The stability of N-oxides as compared to N-hydroxy tautomers seems to be overestimated by the PM3 method. All three semiempirical methods yield quite reliable ionization potentials and dipole moments.

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