ChemInform Abstract: MOLECULAR ORBITAL RESONANCE THEORY: A NEW APPROACH TO THE TREATMENT OF QUANTUM CHEMICAL PROBLEMS

1983 ◽  
Vol 14 (17) ◽  
Author(s):  
T. P. ZIVKOVIC
Keyword(s):  
Molecular Orbital ◽  
Quantum Chemical ◽  
Resonance Theory ◽  
New Approach ◽  
Orbital Resonance ◽  
Molecular Orbital Resonance Theory

A new approach for the acceleration of large-scale serial quantum chemical calculations of docking complexes

2018 ◽  
Vol 67 (6) ◽  
pp. 1100-1103 ◽  
Author(s):  
N. A. Anikin ◽  
A. M. Andreev ◽  
M. B. Kuz’minskii ◽  
A. S. Mendkovich
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Large Scale ◽  
New Approach

Strukur und Reaktivität von Al2Cp*+ in der Gasphase. Ein experimenteller Beitrag zur Problematik der Aluminium-Aluminium- Doppelbindung / Structure and Reactivity of Al2Cp*+ in the Gas Phase. Experiments on the Problematic Nature of the Aluminum-Aluminum-Multiple Bond

2004 ◽  
Vol 59 (11-12) ◽  
pp. 1512-1518 ◽  
Author(s):  
K. Koch ◽  
H. Schnöckel
Keyword(s):  
Double Bond ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Mass Spectrometer ◽  
Quantum Chemical ◽  
Multiple Bond ◽  
New Approach ◽  
Existence And Stability ◽  
Ft Icr

The cation Al2Cp*+ descending from the tetrahedral Al4Cp*4 Cluster after using LDI as ionisation method in an FT-ICR mass spectrometer reacts with Cl2 in the gas phase. The investigation of this reaction together with quantum chemical calculations gives a new approach to the question of existence and stability of an aluminum-aluminum double bond.

A new approach to the molecular orbital theory of bonding

1965 ◽  
Vol 3 (4) ◽  
pp. 309-336 ◽  
Author(s):  
H. D. B. Jenkins ◽  
J. B. Pedley
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
New Approach

Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests

2006 ◽  
Vol 128 (3) ◽  
pp. 654-659 ◽  
Author(s):  
N. H. Jayadas ◽  
K. Prabhakaran Nair
Keyword(s):  
Fatty Acids ◽  
Molecular Orbital ◽  
Tribological Properties ◽  
Quantum Chemical ◽  
Coconut Oil ◽  
Carbon Chain ◽  
Carbon Chain Length ◽  
Additive Concentration ◽  
Wear Properties ◽  
Quantum Chemical Descriptors

In this paper Spartan 02, a molecular dynamics software, is used to analyze and predict the tribological properties of coconut oil in a qualitative manner on the basis of carbon chain length of the constituent fatty acids, their polarity (net electrostatic charge, Qr), the energies of the molecular orbitals E_HOMO (energy of the highest occupied molecular orbital), and E_LUMO (energy of the lowest unoccupied molecular orbital), and the heats of formations (H-Form) of the iron soaps of respective fatty acids. Tribological properties of the constituent fatty acids of coconut oil were evaluated using a four-ball tester as per ASTM D4172 method. The experimental results showed good correlation to the selected quantum chemical descriptors. The influence of an anti-wear additive on the tribological performance of coconut oil and the optimum additive concentration were also evaluated experimentally.

The correspondence between the resonance and molecular orbital theories

1952 ◽  
Vol 214 (1119) ◽  
pp. 482-493 ◽  
Keyword(s):  
Organic Chemistry ◽  
Molecular Orbital ◽  
Valence Bond ◽  
Quantum Mechanical ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Resonance Theory ◽  
Bond Method ◽  
Additional Assumptions

The resonance theory of organic chemistry is critically examined from a theoretical view­point. It is stressed that this theory is not rigorously founded on the quantum-mechanical valence bond method, but involves additional assumptions which cannot be defended. The practical success of the resonance theory must therefore be explained in some other way. It is here shown that a remarkable correspondence exists between the resonance theory and the molecular orbital method; and it is suggested that the resonance theory owes its success more to this correspondence than to the validity of its own premises.

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