scholarly journals Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge-bond order matrix

2005 ◽  
Vol 105 (3) ◽  
pp. 232-245 ◽  
Author(s):  
V. Gineityte
Keyword(s):  
Bond Order ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Order Matrix ◽  
Alternant Hydrocarbons

Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

2018 ◽  
Vol 22 (09n10) ◽  
pp. 771-776 ◽  
Author(s):  
Xin Chen ◽  
Chiming Wang ◽  
Yuxiang Chen ◽  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Bond Order ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Localized Molecular Orbitals ◽  
Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

On the Use of Atom-Localized Molecular Orbitals

1981 ◽  
Vol 36 (4) ◽  
pp. 415-416
Author(s):  
V. E. Sahini ◽  
A. Savin
Keyword(s):  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Alternant Hydrocarbons

Atom-localized molecular orbitals are defined and discussed for alternant hydrocarbons, in the HMO approximation

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

Unitary Optimization of Localized Molecular Orbitals

2013 ◽  
Vol 9 (12) ◽  
pp. 5365-5372 ◽  
Author(s):  
Susi Lehtola ◽  
Hannes Jónsson
Keyword(s):  
Molecular Orbitals ◽  
Localized Molecular Orbitals

ChemInform Abstract: THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED-STATE GEOMETRIES IN FCH2OH

1973 ◽  
Vol 4 (40) ◽  
Author(s):  
SAUL WOLFE ◽  
LUIS M. TEL ◽  
W. J. HAINES ◽  
M. A. ROBB ◽  
I. G. CSIZMADIA
Keyword(s):  
Excited State ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals
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